(2S)-2-butylsulfanylpropanoyl chloride

C7H13ClOS — CID 135809761

IUPAC(2S)-2-butylsulfanylpropanoyl chloride
SMILESCCCCS[C@@H](C)C(=O)Cl
InChIInChI=1S/C7H13ClOS/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIRYUVDNRBUKNFN-LURJTMIESA-N
MW180.70 g/mol
LogP2.67
Rot. Bonds5

About (2S)-2-butylsulfanylpropanoyl chloride

(2S)-2-butylsulfanylpropanoyl chloride (PubChem CID 135809761) has the molecular formula C7H13ClOS and a molecular weight of 180.70 g/mol. Its IUPAC name is (2S)-2-butylsulfanylpropanoyl chloride.

Molecular Properties

Compound Name(2S)-2-butylsulfanylpropanoyl chloride
PubChem CID135809761
Molecular FormulaC7H13ClOS
Molecular Weight180.70 g/mol
Exact Mass180.04
IUPAC Name(2S)-2-butylsulfanylpropanoyl chloride
SMILESCCCCS[C@@H](C)C(=O)Cl
InChIInChI=1S/C7H13ClOS/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIRYUVDNRBUKNFN-LURJTMIESA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.70
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
CID 119083017
2-dotriacontylsulfanylpropanoic acid
CID 175148208
N-(3-aminobutyl)-2-butylsulfanylpropanamide;hydrochloride
CID 119496430
2-hexylsulfanyldecanoyl chloride
CID 19027841
ethyl 4-(2-butylsulfanylpropanoyl)piperazine-1-carboxylate
CID 134037908
2-[2-butylsulfanylpropanoyl(ethyl)amino]acetic acid
CID 115730656
methyl 2-(2-butylsulfanylpropanoylamino)acetate
CID 134037889
2-butylsulfanyl-N'-hydroxypropanimidamide
CID 76915471
(2S)-2-[[(2S)-2-butylsulfanylpropanoyl]amino]-N,N-dimethylpropanamide
CID 97027657
2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43801389
2-butylsulfanyl-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654893
(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 95662681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butylsulfanylpropanoyl chloride?
The IUPAC name of (2S)-2-butylsulfanylpropanoyl chloride (CID 135809761) is (2S)-2-butylsulfanylpropanoyl chloride.
What is the SMILES notation for (2S)-2-butylsulfanylpropanoyl chloride?
The canonical SMILES for (2S)-2-butylsulfanylpropanoyl chloride is CCCCS[C@@H](C)C(=O)Cl.
What is the InChIKey of (2S)-2-butylsulfanylpropanoyl chloride?
The InChIKey is IRYUVDNRBUKNFN-LURJTMIESA-N. The full InChI is InChI=1S/C7H13ClOS/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-butylsulfanylpropanoyl chloride?
(2S)-2-butylsulfanylpropanoyl chloride has a molecular weight of 180.70 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butylsulfanylpropanoyl chloride is sourced from PubChem (CID 135809761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).