N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine

C12H18ClNS — CID 60684285

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine
SMILESCCC(C)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeySABWSRMPBSOGMH-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.82
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine

N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine (PubChem CID 60684285) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine
PubChem CID60684285
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine
SMILESCCC(C)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeySABWSRMPBSOGMH-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
N-[[(2S)-butan-2-yl]carbamoyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7816591
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954
N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
CID 62576173
(2R)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259028
(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259022
N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine
CID 2299864
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine
CID 60687608

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine (CID 60684285) is N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine is CCC(C)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine?
The InChIKey is SABWSRMPBSOGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine?
N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine has a molecular weight of 243.80 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine is sourced from PubChem (CID 60684285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).