methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene

C32H42S3 — CID 161179582

IUPACmethane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESC.Cc1cc2c(s1)C1CCC2CC1.Cc1cc2c(s1)[C@@H]1CC[C@H]2C1.Cc1cc2c(s1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C11H14S.2C10H12S.CH4/c1-7-6-10-8-2-4-9(5-3-8)11(10)12-7;2*1-6-4-9-7-2-3-8(5-7)10(9)11-6;/h6,8-9H,2-5H2,1H3;2*4,7-8H,2-3,5H2,1H3;1H4/t;2*7-,8+;/m.10./s1
InChIKeyUSGOHLHTAIMXRJ-OLEITQBBSA-N
MW522.89 g/mol
LogP11.29
Rot. Bonds

About methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene

methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene (PubChem CID 161179582) has the molecular formula C32H42S3 and a molecular weight of 522.89 g/mol. Its IUPAC name is methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene.

Molecular Properties

Compound Namemethane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
PubChem CID161179582
Molecular FormulaC32H42S3
Molecular Weight522.89 g/mol
Exact Mass522.24
IUPAC Namemethane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESC.Cc1cc2c(s1)C1CCC2CC1.Cc1cc2c(s1)[C@@H]1CC[C@H]2C1.Cc1cc2c(s1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C11H14S.2C10H12S.CH4/c1-7-6-10-8-2-4-9(5-3-8)11(10)12-7;2*1-6-4-9-7-2-3-8(5-7)10(9)11-6;/h6,8-9H,2-5H2,1H3;2*4,7-8H,2-3,5H2,1H3;1H4/t;2*7-,8+;/m.10./s1
InChIKeyUSGOHLHTAIMXRJ-OLEITQBBSA-N
XLogP11.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.89
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene with MolForge

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Related Compounds

4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 58266991
4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene
CID 58266963
2-cyclopropyl-3,5-dimethylthiophene
CID 155737621
4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 101376358
4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 90985144
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine
CID 129405648
(5S,8R)-3-methylpentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-triene
CID 134939192
4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 91165075
5-cyclohexyl-2,6-dimethylthieno[3,2-b]thiophene
CID 155308180
4,6-dicyclopropyl-3-methylbenzene-1,2-diamine
CID 124706868
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 91342553
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242

Frequently Asked Questions

What is the IUPAC name of methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The IUPAC name of methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene (CID 161179582) is methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene.
What is the SMILES notation for methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The canonical SMILES for methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene is C.Cc1cc2c(s1)C1CCC2CC1.Cc1cc2c(s1)[C@@H]1CC[C@H]2C1.Cc1cc2c(s1)[C@H]1CC[C@@H]2C1.
What is the InChIKey of methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The InChIKey is USGOHLHTAIMXRJ-OLEITQBBSA-N. The full InChI is InChI=1S/C11H14S.2C10H12S.CH4/c1-7-6-10-8-2-4-9(5-3-8)11(10)12-7;2*1-6-4-9-7-2-3-8(5-7)10(9)11-6;/h6,8-9H,2-5H2,1H3;2*4,7-8H,2-3,5H2,1H3;1H4/t;2*7-,8+;/m.10./s1.
What are the key properties of methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene has a molecular weight of 522.89 g/mol, XLogP of 11.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene is sourced from PubChem (CID 161179582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).