1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol

C12H17F2NOS — CID 43345491

IUPAC1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSc1ccc(F)cc1F
InChIInChI=1S/C12H17F2NOS/c1-8(2)15-6-10(16)7-17-12-4-3-9(13)5-11(12)14/h3-5,8,10,15-16H,6-7H2,1-2H3
InChIKeyVNOVDLWHYNLTED-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.42
Rot. Bonds6

About 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol

1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 43345491) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID43345491
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSc1ccc(F)cc1F
InChIInChI=1S/C12H17F2NOS/c1-8(2)15-6-10(16)7-17-12-4-3-9(13)5-11(12)14/h3-5,8,10,15-16H,6-7H2,1-2H3
InChIKeyVNOVDLWHYNLTED-UHFFFAOYSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol (CID 43345491) is 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CSc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is VNOVDLWHYNLTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-8(2)15-6-10(16)7-17-12-4-3-9(13)5-11(12)14/h3-5,8,10,15-16H,6-7H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 261.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 43345491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).