1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine

C12H18ClNO2S2 — CID 66146207

IUPAC1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine
SMILESCS(=O)(=O)CCCC(N)CSc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S2/c1-18(15,16)7-3-5-11(14)9-17-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3
InChIKeyWQFSHSCCFNGXGG-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.58
Rot. Bonds7

About 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine

1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine (PubChem CID 66146207) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine
PubChem CID66146207
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine
SMILESCS(=O)(=O)CCCC(N)CSc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S2/c1-18(15,16)7-3-5-11(14)9-17-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3
InChIKeyWQFSHSCCFNGXGG-UHFFFAOYSA-N
XLogP2.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)sulfanyl-5-methylsulfonyl-N-propylpentan-2-amine
CID 66147486
1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine
CID 66099255
1-(3-chlorophenyl)sulfanylhex-5-yn-2-amine
CID 66148918
1-(3-chlorophenyl)sulfanyl-4,6-dimethylheptan-2-amine
CID 114200949
1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66146631
1-(3-fluorophenyl)sulfanyl-5-methylsulfonylpentan-2-ol
CID 66073097
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
1-(3-chlorophenyl)-4-methylsulfonylbutan-2-amine
CID 62606260
1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine
CID 107896590
1-(3-chlorophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66146632
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
CID 65095643
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)sulfanylpropan-2-amine
CID 66145992

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine (CID 66146207) is 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine is CS(=O)(=O)CCCC(N)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
The InChIKey is WQFSHSCCFNGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-18(15,16)7-3-5-11(14)9-17-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine?
1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine has a molecular weight of 307.87 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine is sourced from PubChem (CID 66146207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).