4-chloro-2-hexylsulfanylbutane-1-thiol

C10H21ClS2 — CID 57045112

IUPAC4-chloro-2-hexylsulfanylbutane-1-thiol
SMILESCCCCCCSC(CS)CCCl
InChIInChI=1S/C10H21ClS2/c1-2-3-4-5-8-13-10(9-12)6-7-11/h10,12H,2-9H2,1H3
InChIKeyCRXFARVJILAFST-UHFFFAOYSA-N
MW240.86 g/mol
LogP4.23
Rot. Bonds9

About 4-chloro-2-hexylsulfanylbutane-1-thiol

4-chloro-2-hexylsulfanylbutane-1-thiol (PubChem CID 57045112) has the molecular formula C10H21ClS2 and a molecular weight of 240.86 g/mol. Its IUPAC name is 4-chloro-2-hexylsulfanylbutane-1-thiol.

Molecular Properties

Compound Name4-chloro-2-hexylsulfanylbutane-1-thiol
PubChem CID57045112
Molecular FormulaC10H21ClS2
Molecular Weight240.86 g/mol
Exact Mass240.08
IUPAC Name4-chloro-2-hexylsulfanylbutane-1-thiol
SMILESCCCCCCSC(CS)CCCl
InChIInChI=1S/C10H21ClS2/c1-2-3-4-5-8-13-10(9-12)6-7-11/h10,12H,2-9H2,1H3
InChIKeyCRXFARVJILAFST-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hexylsulfanylbutane-1-thiol?
The IUPAC name of 4-chloro-2-hexylsulfanylbutane-1-thiol (CID 57045112) is 4-chloro-2-hexylsulfanylbutane-1-thiol.
What is the SMILES notation for 4-chloro-2-hexylsulfanylbutane-1-thiol?
The canonical SMILES for 4-chloro-2-hexylsulfanylbutane-1-thiol is CCCCCCSC(CS)CCCl.
What is the InChIKey of 4-chloro-2-hexylsulfanylbutane-1-thiol?
The InChIKey is CRXFARVJILAFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClS2/c1-2-3-4-5-8-13-10(9-12)6-7-11/h10,12H,2-9H2,1H3.
What are the key properties of 4-chloro-2-hexylsulfanylbutane-1-thiol?
4-chloro-2-hexylsulfanylbutane-1-thiol has a molecular weight of 240.86 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hexylsulfanylbutane-1-thiol is sourced from PubChem (CID 57045112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).