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

C14H21NOS — CID 81397363

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
SMILESCOc1ccccc1[C@H](C)NC1CCCSC1
InChIInChI=1S/C14H21NOS/c1-11(15-12-6-5-9-17-10-12)13-7-3-4-8-14(13)16-2/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3/t11-,12?/m0/s1
InChIKeyVUEMNJUUGYSELW-PXYINDEMSA-N
MW251.40 g/mol
LogP3.24
Rot. Bonds4

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

N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine (PubChem CID 81397363) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
PubChem CID81397363
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
SMILESCOc1ccccc1[C@H](C)NC1CCCSC1
InChIInChI=1S/C14H21NOS/c1-11(15-12-6-5-9-17-10-12)13-7-3-4-8-14(13)16-2/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3/t11-,12?/m0/s1
InChIKeyVUEMNJUUGYSELW-PXYINDEMSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]ethyl]thian-3-amine
CID 55129593
N-[1-(2-ethoxyphenyl)ethyl]thiolan-3-amine
CID 103779622
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]thian-3-amine
CID 115882048
N-[1-(2,4-dimethoxyphenyl)ethyl]thiolan-3-amine
CID 43674270
N-[1-(2-methoxyphenyl)ethyl]oxan-3-amine
CID 63360273
N-[(1R)-1-(2-methoxyphenyl)ethyl]oxan-3-amine
CID 81397556
N-[(1S)-1-(2-methoxyphenyl)ethyl]oxan-4-amine
CID 81397820
N-[(1S)-1-(2-methoxyphenyl)ethyl]spiro[4.5]decan-8-amine
CID 104978861
N-[(1S)-1-(2-methoxyphenyl)ethyl]azetidin-3-amine
CID 81397207
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine (CID 81397363) is N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine is COc1ccccc1[C@H](C)NC1CCCSC1.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine?
The InChIKey is VUEMNJUUGYSELW-PXYINDEMSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(15-12-6-5-9-17-10-12)13-7-3-4-8-14(13)16-2/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine?
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine has a molecular weight of 251.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine is sourced from PubChem (CID 81397363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).