4-chloro-1-hexylsulfanylbutane-2-thiol

C10H21ClS2 — CID 57061787

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

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

4-chloro-1-hexylsulfanylbutane-2-thiol (PubChem CID 57061787) has the molecular formula C10H21ClS2 and a molecular weight of 240.86 g/mol. Its IUPAC name is 4-chloro-1-hexylsulfanylbutane-2-thiol.

Molecular Properties

Compound Name4-chloro-1-hexylsulfanylbutane-2-thiol
PubChem CID57061787
Molecular FormulaC10H21ClS2
Molecular Weight240.86 g/mol
Exact Mass240.08
IUPAC Name4-chloro-1-hexylsulfanylbutane-2-thiol
SMILESCCCCCCSCC(S)CCCl
InChIInChI=1S/C10H21ClS2/c1-2-3-4-5-8-13-9-10(12)6-7-11/h10,12H,2-9H2,1H3
InChIKeyZTVXPMGHJNKMBS-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-1-hexylsulfanylbutane-2-thiol?
The IUPAC name of 4-chloro-1-hexylsulfanylbutane-2-thiol (CID 57061787) is 4-chloro-1-hexylsulfanylbutane-2-thiol.
What is the SMILES notation for 4-chloro-1-hexylsulfanylbutane-2-thiol?
The canonical SMILES for 4-chloro-1-hexylsulfanylbutane-2-thiol is CCCCCCSCC(S)CCCl.
What is the InChIKey of 4-chloro-1-hexylsulfanylbutane-2-thiol?
The InChIKey is ZTVXPMGHJNKMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClS2/c1-2-3-4-5-8-13-9-10(12)6-7-11/h10,12H,2-9H2,1H3.
What are the key properties of 4-chloro-1-hexylsulfanylbutane-2-thiol?
4-chloro-1-hexylsulfanylbutane-2-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-1-hexylsulfanylbutane-2-thiol is sourced from PubChem (CID 57061787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).