(1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol

C14H19F2NOS — CID 99853725

IUPAC(1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol
SMILESC[C@H](N[C@H]1CCCSC1)[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NOS/c1-9(17-11-3-2-6-19-8-11)14(18)10-4-5-12(15)13(16)7-10/h4-5,7,9,11,14,17-18H,2-3,6,8H2,1H3/t9-,11-,14+/m0/s1
InChIKeySDBPWLJDPKPMAT-NURSFMCSSA-N
MW287.38 g/mol
LogP2.87
Rot. Bonds4

About (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol

(1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol (PubChem CID 99853725) has the molecular formula C14H19F2NOS and a molecular weight of 287.38 g/mol. Its IUPAC name is (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol
PubChem CID99853725
Molecular FormulaC14H19F2NOS
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name(1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol
SMILESC[C@H](N[C@H]1CCCSC1)[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NOS/c1-9(17-11-3-2-6-19-8-11)14(18)10-4-5-12(15)13(16)7-10/h4-5,7,9,11,14,17-18H,2-3,6,8H2,1H3/t9-,11-,14+/m0/s1
InChIKeySDBPWLJDPKPMAT-NURSFMCSSA-N
XLogP2.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol with MolForge

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Related Compounds

(1R,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol
CID 129446312
2-(cyclohexylamino)-1-(3,4-difluorophenyl)propan-1-ol
CID 82316270
2-(cyclohexylamino)-1-(4-fluoro-3-methylphenyl)propan-1-ol
CID 82315043
3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol
CID 107715457
N-(1,1-difluoropropan-2-yl)thian-3-amine
CID 102870110
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898
N-[1-(3,4-difluorophenyl)ethyl]cycloheptanamine
CID 43081886
N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
CID 62872906
5-methyl-2-[1-(thian-3-ylamino)ethyl]phenol
CID 113429398
2-(cycloheptylamino)-1-(4-propan-2-ylphenyl)propan-1-ol
CID 82312791
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 82314361
1-(3,4-difluorophenyl)-2-(oxolan-2-ylmethylamino)propan-1-ol
CID 82316272

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol?
The IUPAC name of (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol (CID 99853725) is (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol.
What is the SMILES notation for (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol?
The canonical SMILES for (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol is C[C@H](N[C@H]1CCCSC1)[C@@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol?
The InChIKey is SDBPWLJDPKPMAT-NURSFMCSSA-N. The full InChI is InChI=1S/C14H19F2NOS/c1-9(17-11-3-2-6-19-8-11)14(18)10-4-5-12(15)13(16)7-10/h4-5,7,9,11,14,17-18H,2-3,6,8H2,1H3/t9-,11-,14+/m0/s1.
What are the key properties of (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol?
(1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol has a molecular weight of 287.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3,4-difluorophenyl)-2-[[(3S)-thian-3-yl]amino]propan-1-ol is sourced from PubChem (CID 99853725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).