2-chlorohexanethioamide

C6H12ClNS — CID 174768510

IUPAC2-chlorohexanethioamide
SMILESCCCCC(Cl)C(N)=S
InChIInChI=1S/C6H12ClNS/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H2,8,9)
InChIKeyIHHQBVQJLBLHIP-UHFFFAOYSA-N
MW165.69 g/mol
LogP2.07
Rot. Bonds4

About 2-chlorohexanethioamide

2-chlorohexanethioamide (PubChem CID 174768510) has the molecular formula C6H12ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is 2-chlorohexanethioamide.

Molecular Properties

Compound Name2-chlorohexanethioamide
PubChem CID174768510
Molecular FormulaC6H12ClNS
Molecular Weight165.69 g/mol
Exact Mass165.04
IUPAC Name2-chlorohexanethioamide
SMILESCCCCC(Cl)C(N)=S
InChIInChI=1S/C6H12ClNS/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H2,8,9)
InChIKeyIHHQBVQJLBLHIP-UHFFFAOYSA-N
XLogP2.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.69
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexanethioamide
CID 87934878
5,8-dichlorododecane-6,7-dione
CID 140986134
(2R)-2-chlorohexanoic acid
CID 12732681
propyl 2-chlorohexanoate
CID 141267998
2-aminoheptanethioamide
CID 54382864
(4S)-4-iodooctane
CID 97300695
2-methylicosanethioamide
CID 23451986
(5S,6R)-5-chloro-6-iododecane
CID 15584088
3-chloroheptanamide
CID 174735984
carbamodithioic acid;3-methanidylheptane;zinc
CID 174796340
(2R)-1,2-diiodohexane
CID 118680674
2-chloro-4-ethyloctanamide
CID 151338743

Frequently Asked Questions

What is the IUPAC name of 2-chlorohexanethioamide?
The IUPAC name of 2-chlorohexanethioamide (CID 174768510) is 2-chlorohexanethioamide.
What is the SMILES notation for 2-chlorohexanethioamide?
The canonical SMILES for 2-chlorohexanethioamide is CCCCC(Cl)C(N)=S.
What is the InChIKey of 2-chlorohexanethioamide?
The InChIKey is IHHQBVQJLBLHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNS/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H2,8,9).
What are the key properties of 2-chlorohexanethioamide?
2-chlorohexanethioamide has a molecular weight of 165.69 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexanethioamide is sourced from PubChem (CID 174768510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).