4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine

C12H18ClNS — CID 170878278

IUPAC4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine
SMILESCC(C)(CCCN)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-12(2,8-3-9-14)15-11-6-4-10(13)5-7-11/h4-7H,3,8-9,14H2,1-2H3
InChIKeyNTEDCMIGTFRGQZ-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.95
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine

4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine (PubChem CID 170878278) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine
PubChem CID170878278
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine
SMILESCC(C)(CCCN)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-12(2,8-3-9-14)15-11-6-4-10(13)5-7-11/h4-7H,3,8-9,14H2,1-2H3
InChIKeyNTEDCMIGTFRGQZ-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine
CID 170888708
1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene
CID 71038662
1-amino-5-(4-chlorophenyl)sulfanyl-2-methylpentan-2-ol
CID 64813219
1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene
CID 142403791
3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride
CID 13018772
1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene
CID 101365213
2-(4-chlorophenyl)sulfanyl-2-methylpropanimidamide
CID 143894516
1-methoxy-4-(4-methoxy-2-methylbutan-2-yl)sulfanylbenzene
CID 86117661
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853482
4-amino-2-(4-chlorophenyl)-3,3-dimethylbutan-2-ol
CID 79128366
3-(4-chlorophenyl)sulfanylbutan-1-amine
CID 60914334
3-N-(4-chlorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134535

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine (CID 170878278) is 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine is CC(C)(CCCN)Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine?
The InChIKey is NTEDCMIGTFRGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-12(2,8-3-9-14)15-11-6-4-10(13)5-7-11/h4-7H,3,8-9,14H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine?
4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-4-methylpentan-1-amine is sourced from PubChem (CID 170878278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).