3-methylbutanethioyl chloride

C5H9ClS — CID 139604171

IUPAC3-methylbutanethioyl chloride
SMILESCC(C)CC(=S)Cl
InChIInChI=1S/C5H9ClS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
InChIKeyXXVORFVLMFRRIU-UHFFFAOYSA-N
MW136.65 g/mol
LogP2.60
Rot. Bonds2

About 3-methylbutanethioyl chloride

3-methylbutanethioyl chloride (PubChem CID 139604171) has the molecular formula C5H9ClS and a molecular weight of 136.65 g/mol. Its IUPAC name is 3-methylbutanethioyl chloride.

Molecular Properties

Compound Name3-methylbutanethioyl chloride
PubChem CID139604171
Molecular FormulaC5H9ClS
Molecular Weight136.65 g/mol
Exact Mass136.01
IUPAC Name3-methylbutanethioyl chloride
SMILESCC(C)CC(=S)Cl
InChIInChI=1S/C5H9ClS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
InChIKeyXXVORFVLMFRRIU-UHFFFAOYSA-N
XLogP2.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.65
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-methyl-N-propan-2-ylbutanethioamide
CID 91178323
N-ethyl-3-methyl-N-(2-methylpropyl)butanethioamide
CID 91125424
sodium 3-methylbutanethioate
CID 173401093
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
1-amino-5-methylhex-1-ene-3-thione
CID 174026432
chloromethane;thiocarbonyl dichloride
CID 175090712
2,6-dimethyl-4-propan-2-ylhept-3-ene
CID 123759712
1,1-dichloro-4-methylpentan-2-one
CID 5323818
O-[(2R)-butan-2-yl] 3-methylbutanethioate
CID 97052266
3-methylbutanoic acid
CID 20849036
4-ethylidene-2,6-dimethylheptane
CID 102206987
4-methyl-2-oxopentanethial
CID 123620188

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanethioyl chloride?
The IUPAC name of 3-methylbutanethioyl chloride (CID 139604171) is 3-methylbutanethioyl chloride.
What is the SMILES notation for 3-methylbutanethioyl chloride?
The canonical SMILES for 3-methylbutanethioyl chloride is CC(C)CC(=S)Cl.
What is the InChIKey of 3-methylbutanethioyl chloride?
The InChIKey is XXVORFVLMFRRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3.
What are the key properties of 3-methylbutanethioyl chloride?
3-methylbutanethioyl chloride has a molecular weight of 136.65 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanethioyl chloride is sourced from PubChem (CID 139604171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).