[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol

C14H19ClS2 — CID 114792980

IUPAC[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol
SMILESSCC1(CSCc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C14H19ClS2/c15-13-5-3-12(4-6-13)9-17-11-14(10-16)7-1-2-8-14/h3-6,16H,1-2,7-11H2
InChIKeySBZPQZUKZNPOTD-UHFFFAOYSA-N
MW286.89 g/mol
LogP5.06
Rot. Bonds5

About [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol

[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol (PubChem CID 114792980) has the molecular formula C14H19ClS2 and a molecular weight of 286.89 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol
PubChem CID114792980
Molecular FormulaC14H19ClS2
Molecular Weight286.89 g/mol
Exact Mass286.06
IUPAC Name[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol
SMILESSCC1(CSCc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C14H19ClS2/c15-13-5-3-12(4-6-13)9-17-11-14(10-16)7-1-2-8-14/h3-6,16H,1-2,7-11H2
InChIKeySBZPQZUKZNPOTD-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol
CID 114792986
1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790088
1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790082
2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile
CID 114790441
2-[(4-chlorophenyl)methylsulfanylmethyl]-2-methyloxirane
CID 114790539
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-chlorobenzene
CID 66049339
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62518929
2-[(4-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80710808
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene
CID 65007483
(4-chlorophenyl)methyl thiohypochlorite
CID 57103251
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol?
The IUPAC name of [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol (CID 114792980) is [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol.
What is the SMILES notation for [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol?
The canonical SMILES for [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol is SCC1(CSCc2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol?
The InChIKey is SBZPQZUKZNPOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClS2/c15-13-5-3-12(4-6-13)9-17-11-14(10-16)7-1-2-8-14/h3-6,16H,1-2,7-11H2.
What are the key properties of [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol?
[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol has a molecular weight of 286.89 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopentyl]methanethiol is sourced from PubChem (CID 114792980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).