1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol

C13H22F2OS — CID 114225887

IUPAC1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol
SMILESOC(CC1CCSCC1)CC1CCC(F)(F)C1
InChIInChI=1S/C13H22F2OS/c14-13(15)4-1-11(9-13)8-12(16)7-10-2-5-17-6-3-10/h10-12,16H,1-9H2
InChIKeyCSQGCFPWBTZELC-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.71
Rot. Bonds4

About 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol

1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol (PubChem CID 114225887) has the molecular formula C13H22F2OS and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol
PubChem CID114225887
Molecular FormulaC13H22F2OS
Molecular Weight264.38 g/mol
Exact Mass264.14
IUPAC Name1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol
SMILESOC(CC1CCSCC1)CC1CCC(F)(F)C1
InChIInChI=1S/C13H22F2OS/c14-13(15)4-1-11(9-13)8-12(16)7-10-2-5-17-6-3-10/h10-12,16H,1-9H2
InChIKeyCSQGCFPWBTZELC-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-(3,3-difluorocyclopentyl)propan-2-ol
CID 114224509
1-(3,3-difluorocyclopentyl)propan-2-ol
CID 130487406
3-(2-chloro-3-methylbutyl)-1,1-difluorocyclopentane
CID 130487711
3-amino-1-(3,3-difluorocyclopentyl)butan-2-ol
CID 164658398
1-(3,3-difluorocyclopentyl)-3,3-difluorobutan-2-ol
CID 127003791
3-methyl-1-(thian-4-yl)butan-2-ol
CID 105133542
2-amino-3-(3,3-difluorocyclopentyl)propanamide
CID 130487339
4-ethyl-1-(thian-4-yl)hexan-2-ol
CID 105122477
2-(3,3-difluorocyclopentyl)ethanol
CID 58879048
2-(3,3-difluorocyclohexyl)-1-(3-ethylcyclopentyl)ethanol
CID 114224702
1-(3,3-difluorocyclopentyl)-3-methylbutan-2-one
CID 126974544
3-(2-chloro-3-methylbutyl)-1,1-difluorocyclohexane
CID 130487710

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol?
The IUPAC name of 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol (CID 114225887) is 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol.
What is the SMILES notation for 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol?
The canonical SMILES for 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol is OC(CC1CCSCC1)CC1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol?
The InChIKey is CSQGCFPWBTZELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2OS/c14-13(15)4-1-11(9-13)8-12(16)7-10-2-5-17-6-3-10/h10-12,16H,1-9H2.
What are the key properties of 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol?
1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol has a molecular weight of 264.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclopentyl)-3-(thian-4-yl)propan-2-ol is sourced from PubChem (CID 114225887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).