(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene

C20H30S — CID 71727208

IUPAC(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
SMILESCC1=C[C@@H]2SC(=C1)/C=C(/C)CC/C=C(/C)CC[C@H]2C(C)C
InChIInChI=1S/C20H30S/c1-14(2)19-10-9-15(3)7-6-8-16(4)11-18-12-17(5)13-20(19)21-18/h7,11-14,19-20H,6,8-10H2,1-5H3/b15-7-,16-11-/t19-,20-/m0/s1
InChIKeyCDCCHUJOQQLBNW-MCDBKOBUSA-N
MW302.53 g/mol
LogP6.67
Rot. Bonds1

About (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene (PubChem CID 71727208) has the molecular formula C20H30S and a molecular weight of 302.53 g/mol. Its IUPAC name is (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene.

Molecular Properties

Compound Name(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
PubChem CID71727208
Molecular FormulaC20H30S
Molecular Weight302.53 g/mol
Exact Mass302.21
IUPAC Name(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
SMILESCC1=C[C@@H]2SC(=C1)/C=C(/C)CC/C=C(/C)CC[C@H]2C(C)C
InChIInChI=1S/C20H30S/c1-14(2)19-10-9-15(3)7-6-8-16(4)11-18-12-17(5)13-20(19)21-18/h7,11-14,19-20H,6,8-10H2,1-5H3/b15-7-,16-11-/t19-,20-/m0/s1
InChIKeyCDCCHUJOQQLBNW-MCDBKOBUSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene with MolForge

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Related Compounds

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4,8,8-Trimethyl-7-thiabicyclo[4.2.0]oct-4-ene
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1-(2,6,6-Trimethyl-2-cyclohexenyl)-3-(ethylmercapto)-1,3-butadiene
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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene?
The IUPAC name of (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene (CID 71727208) is (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene.
What is the SMILES notation for (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene?
The canonical SMILES for (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene is CC1=C[C@@H]2SC(=C1)/C=C(/C)CC/C=C(/C)CC[C@H]2C(C)C.
What is the InChIKey of (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene?
The InChIKey is CDCCHUJOQQLBNW-MCDBKOBUSA-N. The full InChI is InChI=1S/C20H30S/c1-14(2)19-10-9-15(3)7-6-8-16(4)11-18-12-17(5)13-20(19)21-18/h7,11-14,19-20H,6,8-10H2,1-5H3/b15-7-,16-11-/t19-,20-/m0/s1.
What are the key properties of (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene?
(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene has a molecular weight of 302.53 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene is sourced from PubChem (CID 71727208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).