1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol

C20H30OS — CID 163517135

IUPAC1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol
SMILESCCC[C@H](c1ccc(OC)cc1)C1C[C@H]2CC2(C(S)CC)C1
InChIInChI=1S/C20H30OS/c1-4-6-18(14-7-9-17(21-3)10-8-14)15-11-16-13-20(16,12-15)19(22)5-2/h7-10,15-16,18-19,22H,4-6,11-13H2,1-3H3/t15?,16-,18+,19?,20?/m0/s1
InChIKeyDHSCGDSBVMBFEA-FHBNIYBGSA-N
MW318.53 g/mol
LogP5.70
Rot. Bonds7

About 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol

1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol (PubChem CID 163517135) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol.

Molecular Properties

Compound Name1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol
PubChem CID163517135
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol
SMILESCCC[C@H](c1ccc(OC)cc1)C1C[C@H]2CC2(C(S)CC)C1
InChIInChI=1S/C20H30OS/c1-4-6-18(14-7-9-17(21-3)10-8-14)15-11-16-13-20(16,12-15)19(22)5-2/h7-10,15-16,18-19,22H,4-6,11-13H2,1-3H3/t15?,16-,18+,19?,20?/m0/s1
InChIKeyDHSCGDSBVMBFEA-FHBNIYBGSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol with MolForge

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Related Compounds

4-[1-(4-methoxyphenyl)butyl]-2,2-dimethyl-1,3-dioxolane
CID 173280424
1-cyclopropyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]butan-1-amine
CID 114275947
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 52993436
(4-methoxyphenyl)methanedithiol
CID 19893185
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
[4-[1-(4-methoxyphenyl)butyl]phenyl]-trimethylsilane
CID 166440129
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7678361
(3-ethylcyclopentyl)-(4-methoxyphenyl)methanol
CID 65409565
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-[chloro(cyclopropyl)methyl]-4-methoxybenzene
CID 61081177
(2S)-2-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]pentanamide
CID 107569374

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol?
The IUPAC name of 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol (CID 163517135) is 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol.
What is the SMILES notation for 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol?
The canonical SMILES for 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol is CCC[C@H](c1ccc(OC)cc1)C1C[C@H]2CC2(C(S)CC)C1.
What is the InChIKey of 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol?
The InChIKey is DHSCGDSBVMBFEA-FHBNIYBGSA-N. The full InChI is InChI=1S/C20H30OS/c1-4-6-18(14-7-9-17(21-3)10-8-14)15-11-16-13-20(16,12-15)19(22)5-2/h7-10,15-16,18-19,22H,4-6,11-13H2,1-3H3/t15?,16-,18+,19?,20?/m0/s1.
What are the key properties of 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol?
1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol has a molecular weight of 318.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-[(1S)-1-(4-methoxyphenyl)butyl]-1-bicyclo[3.1.0]hexanyl]propane-1-thiol is sourced from PubChem (CID 163517135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).