2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol

C16H25ClS2 — CID 103291424

IUPAC2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CSCc1ccccc1Cl
InChIInChI=1S/C16H25ClS2/c1-3-9-16(12-18,10-4-2)13-19-11-14-7-5-6-8-15(14)17/h5-8,18H,3-4,9-13H2,1-2H3
InChIKeyPKWDAUKCOMVLFP-UHFFFAOYSA-N
MW316.96 g/mol
LogP6.09
Rot. Bonds9

About 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol

2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol (PubChem CID 103291424) has the molecular formula C16H25ClS2 and a molecular weight of 316.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol
PubChem CID103291424
Molecular FormulaC16H25ClS2
Molecular Weight316.96 g/mol
Exact Mass316.11
IUPAC Name2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CSCc1ccccc1Cl
InChIInChI=1S/C16H25ClS2/c1-3-9-16(12-18,10-4-2)13-19-11-14-7-5-6-8-15(14)17/h5-8,18H,3-4,9-13H2,1-2H3
InChIKeyPKWDAUKCOMVLFP-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.96
LogP ≤ 56.09
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

2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol
CID 103291417
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
2-(aminomethyl)-2-[(2-chlorophenyl)methyl]pentan-1-ol
CID 106506462
2,2-bis(benzylsulfanylmethyl)pentan-1-ol
CID 19373328
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanamide
CID 103289753
1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
CID 103288085
1-[(2-chlorophenyl)methylsulfanyl]-N-methylpentan-2-amine
CID 103291082
2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
CID 103289496
1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene
CID 103288088
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
1-[2,2-bis(chloromethyl)pentyl]-2,3-dichlorobenzene
CID 107310887

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol (CID 103291424) is 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol is CCCC(CS)(CCC)CSCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol?
The InChIKey is PKWDAUKCOMVLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClS2/c1-3-9-16(12-18,10-4-2)13-19-11-14-7-5-6-8-15(14)17/h5-8,18H,3-4,9-13H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol?
2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol has a molecular weight of 316.96 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol is sourced from PubChem (CID 103291424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).