(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane

C14H20S — CID 11074932

IUPAC(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
SMILESC=C1C(C)=CC=C[C@]1(C)[C@@H]1CCCCS1
InChIInChI=1S/C14H20S/c1-11-7-6-9-14(3,12(11)2)13-8-4-5-10-15-13/h6-7,9,13H,2,4-5,8,10H2,1,3H3/t13-,14-/m0/s1
InChIKeyJOBDXURLYXRQGL-KBPBESRZSA-N
MW220.38 g/mol
LogP4.35
Rot. Bonds1

About (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane

(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane (PubChem CID 11074932) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane.

Molecular Properties

Compound Name(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
PubChem CID11074932
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
SMILESC=C1C(C)=CC=C[C@]1(C)[C@@H]1CCCCS1
InChIInChI=1S/C14H20S/c1-11-7-6-9-14(3,12(11)2)13-8-4-5-10-15-13/h6-7,9,13H,2,4-5,8,10H2,1,3H3/t13-,14-/m0/s1
InChIKeyJOBDXURLYXRQGL-KBPBESRZSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9CI
CID 101600317
Retinyl thio ether
CID 6439784
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
CID 86241907
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
CID 101990154
1-(2,6,6-Trimethyl-2-cyclohexenyl)-3-(ethylmercapto)-1,3-butadiene
CID 129803172
1-Ethylmercaptomethylene-2,6,6-trimethyl-2-cyclohexene
CID 129803387
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
CID 71370462
2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 9820957
1-Ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene
CID 10036433
9-Ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10041959
9-Ethenyl-8,11,11-trimethyl-7-propa-1,2-dienylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10426441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane?
The IUPAC name of (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane (CID 11074932) is (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane.
What is the SMILES notation for (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane?
The canonical SMILES for (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane is C=C1C(C)=CC=C[C@]1(C)[C@@H]1CCCCS1.
What is the InChIKey of (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane?
The InChIKey is JOBDXURLYXRQGL-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20S/c1-11-7-6-9-14(3,12(11)2)13-8-4-5-10-15-13/h6-7,9,13H,2,4-5,8,10H2,1,3H3/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane?
(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane has a molecular weight of 220.38 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane is sourced from PubChem (CID 11074932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).