2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol

C12H16ClFOS — CID 105425025

IUPAC2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol
SMILESCC(C)Sc1ccc(C(C)(F)CO)cc1Cl
InChIInChI=1S/C12H16ClFOS/c1-8(2)16-11-5-4-9(6-10(11)13)12(3,14)7-15/h4-6,8,15H,7H2,1-3H3
InChIKeyUKBBTJJMQYCLHQ-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.02
Rot. Bonds4

About 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol

2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol (PubChem CID 105425025) has the molecular formula C12H16ClFOS and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol
PubChem CID105425025
Molecular FormulaC12H16ClFOS
Molecular Weight262.78 g/mol
Exact Mass262.06
IUPAC Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol
SMILESCC(C)Sc1ccc(C(C)(F)CO)cc1Cl
InChIInChI=1S/C12H16ClFOS/c1-8(2)16-11-5-4-9(6-10(11)13)12(3,14)7-15/h4-6,8,15H,7H2,1-3H3
InChIKeyUKBBTJJMQYCLHQ-UHFFFAOYSA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol?
The IUPAC name of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol (CID 105425025) is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol is CC(C)Sc1ccc(C(C)(F)CO)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol?
The InChIKey is UKBBTJJMQYCLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFOS/c1-8(2)16-11-5-4-9(6-10(11)13)12(3,14)7-15/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol?
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol has a molecular weight of 262.78 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-fluoropropan-1-ol is sourced from PubChem (CID 105425025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).