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

C16H23ClS2 — CID 114792986

IUPAC[1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol
SMILESSCC1(CSCc2ccc(Cl)cc2)CCCCCC1
InChIInChI=1S/C16H23ClS2/c17-15-7-5-14(6-8-15)11-19-13-16(12-18)9-3-1-2-4-10-16/h5-8,18H,1-4,9-13H2
InChIKeyMYHFJZJRWDSVQR-UHFFFAOYSA-N
MW314.95 g/mol
LogP5.84
Rot. Bonds5

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

[1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol (PubChem CID 114792986) has the molecular formula C16H23ClS2 and a molecular weight of 314.95 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol
PubChem CID114792986
Molecular FormulaC16H23ClS2
Molecular Weight314.95 g/mol
Exact Mass314.09
IUPAC Name[1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol
SMILESSCC1(CSCc2ccc(Cl)cc2)CCCCCC1
InChIInChI=1S/C16H23ClS2/c17-15-7-5-14(6-8-15)11-19-13-16(12-18)9-3-1-2-4-10-16/h5-8,18H,1-4,9-13H2
InChIKeyMYHFJZJRWDSVQR-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.95
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol?
The IUPAC name of [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol (CID 114792986) is [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol.
What is the SMILES notation for [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol?
The canonical SMILES for [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol is SCC1(CSCc2ccc(Cl)cc2)CCCCCC1.
What is the InChIKey of [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol?
The InChIKey is MYHFJZJRWDSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClS2/c17-15-7-5-14(6-8-15)11-19-13-16(12-18)9-3-1-2-4-10-16/h5-8,18H,1-4,9-13H2.
What are the key properties of [1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol?
[1-[(4-chlorophenyl)methylsulfanylmethyl]cycloheptyl]methanethiol has a molecular weight of 314.95 g/mol, XLogP of 5.84, 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]cycloheptyl]methanethiol is sourced from PubChem (CID 114792986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).