trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol

C9H16F2OS — CID 138752546

IUPACtrans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol
SMILESCC(S)C[C@H]1CC(F)(F)CC[C@H]1O
InChIInChI=1S/C9H16F2OS/c1-6(13)4-7-5-9(10,11)3-2-8(7)12/h6-8,12-13H,2-5H2,1H3/t6?,7-,8+/m0/s1
InChIKeyDDPBFJBZFFOBHW-ZHFSPANRSA-N
MW210.29 g/mol
LogP2.49
Rot. Bonds2

About trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol

trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol (PubChem CID 138752546) has the molecular formula C9H16F2OS and a molecular weight of 210.29 g/mol. Its IUPAC name is trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol
PubChem CID138752546
Molecular FormulaC9H16F2OS
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Nametrans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol
SMILESCC(S)C[C@H]1CC(F)(F)CC[C@H]1O
InChIInChI=1S/C9H16F2OS/c1-6(13)4-7-5-9(10,11)3-2-8(7)12/h6-8,12-13H,2-5H2,1H3/t6?,7-,8+/m0/s1
InChIKeyDDPBFJBZFFOBHW-ZHFSPANRSA-N
XLogP2.49
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol (CID 138752546) is trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol is CC(S)C[C@H]1CC(F)(F)CC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol?
The InChIKey is DDPBFJBZFFOBHW-ZHFSPANRSA-N. The full InChI is InChI=1S/C9H16F2OS/c1-6(13)4-7-5-9(10,11)3-2-8(7)12/h6-8,12-13H,2-5H2,1H3/t6?,7-,8+/m0/s1.
What are the key properties of trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol?
trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol has a molecular weight of 210.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol is sourced from PubChem (CID 138752546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).