1-(4-chlorophenyl)heptane-1-thiol

C13H19ClS — CID 173233874

IUPAC1-(4-chlorophenyl)heptane-1-thiol
SMILESCCCCCCC(S)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClS/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,13,15H,2-6H2,1H3
InChIKeyRWWAFLSSVROMFH-UHFFFAOYSA-N
MW242.81 g/mol
LogP5.28
Rot. Bonds6

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

1-(4-chlorophenyl)heptane-1-thiol (PubChem CID 173233874) has the molecular formula C13H19ClS and a molecular weight of 242.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)heptane-1-thiol.

Molecular Properties

Compound Name1-(4-chlorophenyl)heptane-1-thiol
PubChem CID173233874
Molecular FormulaC13H19ClS
Molecular Weight242.81 g/mol
Exact Mass242.09
IUPAC Name1-(4-chlorophenyl)heptane-1-thiol
SMILESCCCCCCC(S)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClS/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,13,15H,2-6H2,1H3
InChIKeyRWWAFLSSVROMFH-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.81
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)butane-1-thiol
CID 57054877
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
2-(4-chlorophenyl)undecan-1-ol
CID 79437648
(1R,2S)-1-(4-chlorophenyl)nonane-1,2-diol
CID 15778521
2-(4-chlorophenyl)dodecan-1-amine
CID 79441361
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene
CID 151553765
1-(4-bromophenyl)pentane-1-thiol
CID 121216677
1-(4-chlorophenyl)-N-propyloctan-1-amine
CID 43494757

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)heptane-1-thiol?
The IUPAC name of 1-(4-chlorophenyl)heptane-1-thiol (CID 173233874) is 1-(4-chlorophenyl)heptane-1-thiol.
What is the SMILES notation for 1-(4-chlorophenyl)heptane-1-thiol?
The canonical SMILES for 1-(4-chlorophenyl)heptane-1-thiol is CCCCCCC(S)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)heptane-1-thiol?
The InChIKey is RWWAFLSSVROMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClS/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,13,15H,2-6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)heptane-1-thiol?
1-(4-chlorophenyl)heptane-1-thiol has a molecular weight of 242.81 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)heptane-1-thiol is sourced from PubChem (CID 173233874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).