(2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol

C10H19F3OS — CID 142012406

IUPAC(2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol
SMILESC[C@@H](O)CSCCCCCCC(F)(F)F
InChIInChI=1S/C10H19F3OS/c1-9(14)8-15-7-5-3-2-4-6-10(11,12)13/h9,14H,2-8H2,1H3/t9-/m1/s1
InChIKeyBWTLZDADNVWBCQ-SECBINFHSA-N
MW244.32 g/mol
LogP3.61
Rot. Bonds8

About (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol

(2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol (PubChem CID 142012406) has the molecular formula C10H19F3OS and a molecular weight of 244.32 g/mol. Its IUPAC name is (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol
PubChem CID142012406
Molecular FormulaC10H19F3OS
Molecular Weight244.32 g/mol
Exact Mass244.11
IUPAC Name(2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol
SMILESC[C@@H](O)CSCCCCCCC(F)(F)F
InChIInChI=1S/C10H19F3OS/c1-9(14)8-15-7-5-3-2-4-6-10(11,12)13/h9,14H,2-8H2,1H3/t9-/m1/s1
InChIKeyBWTLZDADNVWBCQ-SECBINFHSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 23586157
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CID 3024791
1,3-Bis[(perfluorooctyl)ethylthio]-2-propanol
CID 11094295
Octyl b-hydroxypropyl sulfide
CID 10058758
1,1,1-Trifluoro-3-octylsulfanylpropan-2-ol
CID 9992668
1-(4-Fluorooctan-2-ylsulfanyl)hexan-2-ol
CID 18940175
1,3-Bis(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 19710814
1,3-Bis(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 19710815
1-(4-Fluorodecan-2-ylsulfanyl)-3-octadecylsulfanylpropan-2-ol
CID 19710824
3-(Ethylsulfanyl)-1,1,1-trifluoropropan-2-ol
CID 63899818
1,1,1-Trifluoro-3-(propan-2-ylsulfanyl)propan-2-ol
CID 63900221
4-[3-(Trifluoromethylsulfanyl)propylsulfanyl]pentan-2-ol
CID 89127121

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol?
The IUPAC name of (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol (CID 142012406) is (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol.
What is the SMILES notation for (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol?
The canonical SMILES for (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol is C[C@@H](O)CSCCCCCCC(F)(F)F.
What is the InChIKey of (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol?
The InChIKey is BWTLZDADNVWBCQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H19F3OS/c1-9(14)8-15-7-5-3-2-4-6-10(11,12)13/h9,14H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol?
(2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol has a molecular weight of 244.32 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(7,7,7-trifluoroheptylsulfanyl)propan-2-ol is sourced from PubChem (CID 142012406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).