1-(4-chlorophenyl)butane-1-thiol

C10H13ClS — CID 57054877

IUPAC1-(4-chlorophenyl)butane-1-thiol
SMILESCCCC(S)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3
InChIKeyFHYHHTHJLDKFMF-UHFFFAOYSA-N
MW200.73 g/mol
LogP4.11
Rot. Bonds3

About 1-(4-chlorophenyl)butane-1-thiol

1-(4-chlorophenyl)butane-1-thiol (PubChem CID 57054877) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)butane-1-thiol.

Molecular Properties

Compound Name1-(4-chlorophenyl)butane-1-thiol
PubChem CID57054877
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name1-(4-chlorophenyl)butane-1-thiol
SMILESCCCC(S)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClS/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3
InChIKeyFHYHHTHJLDKFMF-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)heptane-1-thiol
CID 173233874
1-chloro-4-(1-chloropentan-2-yl)benzene
CID 79019451
1-(1-bromo-2-propylpentyl)-4-chlorobenzene
CID 82987632
1-(4-chlorophenyl)pentane-1,2-diol
CID 103454768
1-chloro-4-(1-chloro-2-methylpentyl)benzene
CID 63429099
1-chloro-4-[1-(4-fluorophenyl)butyl]benzene
CID 143326829
2-(4-chlorophenyl)hexan-3-ol
CID 83051446
1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene
CID 107893267
4-(4-chlorophenyl)heptan-1-amine
CID 83931131
1-[1-(4-chlorophenyl)butylamino]pentan-2-ol
CID 113261482
1-(1-butoxybutyl)-4-chlorobenzene
CID 56977636
1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)butane-1-thiol?
The IUPAC name of 1-(4-chlorophenyl)butane-1-thiol (CID 57054877) is 1-(4-chlorophenyl)butane-1-thiol.
What is the SMILES notation for 1-(4-chlorophenyl)butane-1-thiol?
The canonical SMILES for 1-(4-chlorophenyl)butane-1-thiol is CCCC(S)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)butane-1-thiol?
The InChIKey is FHYHHTHJLDKFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3.
What are the key properties of 1-(4-chlorophenyl)butane-1-thiol?
1-(4-chlorophenyl)butane-1-thiol has a molecular weight of 200.73 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)butane-1-thiol is sourced from PubChem (CID 57054877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).