(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol

C23H34OS — CID 134386792

IUPAC(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol
SMILESCCCCCCC[C@@H]1[C@@H](CCCc2cc3ccccc3s2)CC[C@@H]1O
InChIInChI=1S/C23H34OS/c1-2-3-4-5-6-13-21-18(15-16-22(21)24)11-9-12-20-17-19-10-7-8-14-23(19)25-20/h7-8,10,14,17-18,21-22,24H,2-6,9,11-13,15-16H2,1H3/t18-,21+,22-/m0/s1
InChIKeyONEILUPCTHFDQT-BWAGFHJFSA-N
MW358.59 g/mol
LogP6.97
Rot. Bonds10

About (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol

(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol (PubChem CID 134386792) has the molecular formula C23H34OS and a molecular weight of 358.59 g/mol. Its IUPAC name is (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol
PubChem CID134386792
Molecular FormulaC23H34OS
Molecular Weight358.59 g/mol
Exact Mass358.23
IUPAC Name(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol
SMILESCCCCCCC[C@@H]1[C@@H](CCCc2cc3ccccc3s2)CC[C@@H]1O
InChIInChI=1S/C23H34OS/c1-2-3-4-5-6-13-21-18(15-16-22(21)24)11-9-12-20-17-19-10-7-8-14-23(19)25-20/h7-8,10,14,17-18,21-22,24H,2-6,9,11-13,15-16H2,1H3/t18-,21+,22-/m0/s1
InChIKeyONEILUPCTHFDQT-BWAGFHJFSA-N
XLogP6.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-benzothiophene
CID 70061043
2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
CID 144709534
2-(3-cyclopentylpropyl)-1-benzothiophene;methyl heptanoate
CID 144709525
2-(3-cyclopentylpropyl)-1-benzothiophene;methanol;methyl heptanoate
CID 144709503
3-(1-benzothiophen-2-yl)propan-1-ol;ethane
CID 143234864
2-nonylcyclopentane-1,3-diol
CID 163304158
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
CID 154376350
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
ethane;1-(3-hydroxy-2-pentylcyclopentyl)propan-2-one
CID 91218401
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol?
The IUPAC name of (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol (CID 134386792) is (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol is CCCCCCC[C@@H]1[C@@H](CCCc2cc3ccccc3s2)CC[C@@H]1O.
What is the InChIKey of (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol?
The InChIKey is ONEILUPCTHFDQT-BWAGFHJFSA-N. The full InChI is InChI=1S/C23H34OS/c1-2-3-4-5-6-13-21-18(15-16-22(21)24)11-9-12-20-17-19-10-7-8-14-23(19)25-20/h7-8,10,14,17-18,21-22,24H,2-6,9,11-13,15-16H2,1H3/t18-,21+,22-/m0/s1.
What are the key properties of (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol?
(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol has a molecular weight of 358.59 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol is sourced from PubChem (CID 134386792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).