(1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane

C14H22S — CID 170061265

IUPAC(1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](S2)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C14H22S/c1-10(2)6-5-9-14(4)11(3)12-7-8-13(14)15-12/h6,12-13H,3,5,7-9H2,1-2,4H3/t12-,13+,14-/m0/s1
InChIKeyMIDJWJOFCOYHTK-MJBXVCDLSA-N
MW222.40 g/mol
LogP4.57
Rot. Bonds3

About (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane

(1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 170061265) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane
PubChem CID170061265
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name(1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](S2)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C14H22S/c1-10(2)6-5-9-14(4)11(3)12-7-8-13(14)15-12/h6,12-13H,3,5,7-9H2,1-2,4H3/t12-,13+,14-/m0/s1
InChIKeyMIDJWJOFCOYHTK-MJBXVCDLSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane (CID 170061265) is (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane is C=C1[C@@H]2CC[C@@H](S2)[C@@]1(C)CCC=C(C)C.
What is the InChIKey of (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is MIDJWJOFCOYHTK-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H22S/c1-10(2)6-5-9-14(4)11(3)12-7-8-13(14)15-12/h6,12-13H,3,5,7-9H2,1-2,4H3/t12-,13+,14-/m0/s1.
What are the key properties of (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane has a molecular weight of 222.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 170061265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).