1-chlorohexane-1,1,2,2-tetrathiol

C6H13ClS4 — CID 90184889

IUPAC1-chlorohexane-1,1,2,2-tetrathiol
SMILESCCCCC(S)(S)C(S)(S)Cl
InChIInChI=1S/C6H13ClS4/c1-2-3-4-5(8,9)6(7,10)11/h8-11H,2-4H2,1H3
InChIKeyCMQZOILGEMJJEL-UHFFFAOYSA-N
MW248.89 g/mol
LogP3.48
Rot. Bonds4

About 1-chlorohexane-1,1,2,2-tetrathiol

1-chlorohexane-1,1,2,2-tetrathiol (PubChem CID 90184889) has the molecular formula C6H13ClS4 and a molecular weight of 248.89 g/mol. Its IUPAC name is 1-chlorohexane-1,1,2,2-tetrathiol.

Molecular Properties

Compound Name1-chlorohexane-1,1,2,2-tetrathiol
PubChem CID90184889
Molecular FormulaC6H13ClS4
Molecular Weight248.89 g/mol
Exact Mass247.96
IUPAC Name1-chlorohexane-1,1,2,2-tetrathiol
SMILESCCCCC(S)(S)C(S)(S)Cl
InChIInChI=1S/C6H13ClS4/c1-2-3-4-5(8,9)6(7,10)11/h8-11H,2-4H2,1H3
InChIKeyCMQZOILGEMJJEL-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.89
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 175198933
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azane;5-butyl-5-chlorodecane
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5,5-dichlorododecane
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2,2,3,3-tetrachloroheptane
CID 54246303
1-sulfanylhexane-1,1,2,2-tetrol
CID 89422287
2-chloro-2-methylhexane;cyclobutane
CID 175373010
undecane-6,6-dithiol
CID 154290055
4,4-dichlorooctan-1-ol
CID 163217193
(3-butyl-3-chloro-2-methylheptan-2-yl)silane
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2,6-dichloro-2,6-dimethyldecane
CID 139809322

Frequently Asked Questions

What is the IUPAC name of 1-chlorohexane-1,1,2,2-tetrathiol?
The IUPAC name of 1-chlorohexane-1,1,2,2-tetrathiol (CID 90184889) is 1-chlorohexane-1,1,2,2-tetrathiol.
What is the SMILES notation for 1-chlorohexane-1,1,2,2-tetrathiol?
The canonical SMILES for 1-chlorohexane-1,1,2,2-tetrathiol is CCCCC(S)(S)C(S)(S)Cl.
What is the InChIKey of 1-chlorohexane-1,1,2,2-tetrathiol?
The InChIKey is CMQZOILGEMJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClS4/c1-2-3-4-5(8,9)6(7,10)11/h8-11H,2-4H2,1H3.
What are the key properties of 1-chlorohexane-1,1,2,2-tetrathiol?
1-chlorohexane-1,1,2,2-tetrathiol has a molecular weight of 248.89 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexane-1,1,2,2-tetrathiol is sourced from PubChem (CID 90184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).