1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine

C16H18ClNOS — CID 114865963

IUPAC1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine
SMILESCOc1ccc(Sc2ccc(Cl)cc2CC(C)N)cc1
InChIInChI=1S/C16H18ClNOS/c1-11(18)9-12-10-13(17)3-8-16(12)20-15-6-4-14(19-2)5-7-15/h3-8,10-11H,9,18H2,1-2H3
InChIKeyWITQMXJFWBUGEH-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.39
Rot. Bonds5

About 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine

1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine (PubChem CID 114865963) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine
PubChem CID114865963
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine
SMILESCOc1ccc(Sc2ccc(Cl)cc2CC(C)N)cc1
InChIInChI=1S/C16H18ClNOS/c1-11(18)9-12-10-13(17)3-8-16(12)20-15-6-4-14(19-2)5-7-15/h3-8,10-11H,9,18H2,1-2H3
InChIKeyWITQMXJFWBUGEH-UHFFFAOYSA-N
XLogP4.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine
CID 114866477
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114866451
[2-(4-methoxyphenyl)sulfanyl-5-methylphenyl]methanamine
CID 107931436
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-5-chlorophenyl]propan-2-amine
CID 114866424
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
1-[2-(3-bromo-4-fluorophenoxy)-5-chlorophenyl]propan-2-amine
CID 114863443
1-[5-chloro-2-(3,4-difluorophenoxy)phenyl]propan-2-amine
CID 114863110
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
1-[4-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114865881
1-[2-(3,4-difluorophenyl)sulfanylphenyl]propan-2-amine
CID 63818458
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
1-[2-(4-bromophenoxy)-4-chlorophenyl]propan-2-amine
CID 114862844

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine?
The IUPAC name of 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine (CID 114865963) is 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine?
The canonical SMILES for 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine is COc1ccc(Sc2ccc(Cl)cc2CC(C)N)cc1.
What is the InChIKey of 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine?
The InChIKey is WITQMXJFWBUGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-11(18)9-12-10-13(17)3-8-16(12)20-15-6-4-14(19-2)5-7-15/h3-8,10-11H,9,18H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine?
1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine has a molecular weight of 307.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4-methoxyphenyl)sulfanylphenyl]propan-2-amine is sourced from PubChem (CID 114865963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).