N-[1-(2-chlorophenyl)ethyl]thian-3-amine

C13H18ClNS — CID 62873606

IUPACN-[1-(2-chlorophenyl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccccc1Cl
InChIInChI=1S/C13H18ClNS/c1-10(12-6-2-3-7-13(12)14)15-11-5-4-8-16-9-11/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3
InChIKeyKDDSLFURRGUSJQ-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.89
Rot. Bonds3

About N-[1-(2-chlorophenyl)ethyl]thian-3-amine

N-[1-(2-chlorophenyl)ethyl]thian-3-amine (PubChem CID 62873606) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]thian-3-amine
PubChem CID62873606
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC NameN-[1-(2-chlorophenyl)ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccccc1Cl
InChIInChI=1S/C13H18ClNS/c1-10(12-6-2-3-7-13(12)14)15-11-5-4-8-16-9-11/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3
InChIKeyKDDSLFURRGUSJQ-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(2-chlorophenyl)ethyl]thian-4-amine
CID 81376998
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
CID 55129593
4-tert-butyl-N-[1-(2-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089807
N-[(1S)-1-(2-chlorophenyl)ethyl]oxepan-4-amine
CID 81377433
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898
N-[1-(2-chlorophenyl)ethyl]oxan-4-amine
CID 43608488
N-[1-(2-chlorophenyl)ethyl]spiro[4.5]decan-8-amine
CID 114817141
N-[(1R)-1-(2-chlorophenyl)ethyl]-5-methylthiolan-3-amine
CID 81377862
N-[1-(2-ethoxyphenyl)ethyl]thiolan-3-amine
CID 103779622
5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398
N-[1-(2-chlorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471035

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]thian-3-amine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]thian-3-amine (CID 62873606) is N-[1-(2-chlorophenyl)ethyl]thian-3-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]thian-3-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]thian-3-amine is CC(NC1CCCSC1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]thian-3-amine?
The InChIKey is KDDSLFURRGUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-10(12-6-2-3-7-13(12)14)15-11-5-4-8-16-9-11/h2-3,6-7,10-11,15H,4-5,8-9H2,1H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]thian-3-amine?
N-[1-(2-chlorophenyl)ethyl]thian-3-amine has a molecular weight of 255.81 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]thian-3-amine is sourced from PubChem (CID 62873606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).