1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol

C19H34S — CID 166778345

IUPAC1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol
SMILESSC1(CCC23CCCCCCC2CCCC3)CCCC1
InChIInChI=1S/C19H34S/c20-19(13-7-8-14-19)16-15-18-11-5-2-1-3-9-17(18)10-4-6-12-18/h17,20H,1-16H2
InChIKeyUDUSQCKUZIZDPN-UHFFFAOYSA-N
MW294.55 g/mol
LogP6.54
Rot. Bonds3

About 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol

1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol (PubChem CID 166778345) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol.

Molecular Properties

Compound Name1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol
PubChem CID166778345
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol
SMILESSC1(CCC23CCCCCCC2CCCC3)CCCC1
InChIInChI=1S/C19H34S/c20-19(13-7-8-14-19)16-15-18-11-5-2-1-3-9-17(18)10-4-6-12-18/h17,20H,1-16H2
InChIKeyUDUSQCKUZIZDPN-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol
CID 145173584
4-[2-(Cyclopentylmethyl)cyclohexyl]-2-methylbutane-2-thiol
CID 155018038
7-cyclopentyl-7-ethyl-6,8,9-trimethyl-2,3,4,4a,5,6,8,9,10,10a-decahydro-1H-benzo[8]annulene
CID 163961288

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol?
The IUPAC name of 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol (CID 166778345) is 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol.
What is the SMILES notation for 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol?
The canonical SMILES for 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol is SC1(CCC23CCCCCCC2CCCC3)CCCC1.
What is the InChIKey of 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol?
The InChIKey is UDUSQCKUZIZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34S/c20-19(13-7-8-14-19)16-15-18-11-5-2-1-3-9-17(18)10-4-6-12-18/h17,20H,1-16H2.
What are the key properties of 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol?
1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol has a molecular weight of 294.55 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4,5,6,7,8,9,10,10a-decahydro-1H-benzo[8]annulen-4a-yl)ethyl]cyclopentane-1-thiol is sourced from PubChem (CID 166778345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).