3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol

C10H19F2NOS — CID 106172885

IUPAC3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol
SMILESCC1(C)CCSCC1NCC(F)(F)CO
InChIInChI=1S/C10H19F2NOS/c1-9(2)3-4-15-5-8(9)13-6-10(11,12)7-14/h8,13-14H,3-7H2,1-2H3
InChIKeyWFWXAWDCWZBAQY-UHFFFAOYSA-N
MW239.33 g/mol
LogP1.74
Rot. Bonds4

About 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol

3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106172885) has the molecular formula C10H19F2NOS and a molecular weight of 239.33 g/mol. Its IUPAC name is 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106172885
Molecular FormulaC10H19F2NOS
Molecular Weight239.33 g/mol
Exact Mass239.12
IUPAC Name3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol
SMILESCC1(C)CCSCC1NCC(F)(F)CO
InChIInChI=1S/C10H19F2NOS/c1-9(2)3-4-15-5-8(9)13-6-10(11,12)7-14/h8,13-14H,3-7H2,1-2H3
InChIKeyWFWXAWDCWZBAQY-UHFFFAOYSA-N
XLogP1.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol (CID 106172885) is 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol is CC1(C)CCSCC1NCC(F)(F)CO.
What is the InChIKey of 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is WFWXAWDCWZBAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2NOS/c1-9(2)3-4-15-5-8(9)13-6-10(11,12)7-14/h8,13-14H,3-7H2,1-2H3.
What are the key properties of 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol?
3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 239.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106172885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).