(2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol

C14H22OS — CID 134905729

IUPAC(2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol
SMILESCCCC[C@@H](O)[C@H](C)CSc1ccccc1
InChIInChI=1S/C14H22OS/c1-3-4-10-14(15)12(2)11-16-13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyNWURUPAJTPBUOZ-TZMCWYRMSA-N
MW238.40 g/mol
LogP3.97
Rot. Bonds7

About (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol

(2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol (PubChem CID 134905729) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol
PubChem CID134905729
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol
SMILESCCCC[C@@H](O)[C@H](C)CSc1ccccc1
InChIInChI=1S/C14H22OS/c1-3-4-10-14(15)12(2)11-16-13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyNWURUPAJTPBUOZ-TZMCWYRMSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol?
The IUPAC name of (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol (CID 134905729) is (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol.
What is the SMILES notation for (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol?
The canonical SMILES for (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol is CCCC[C@@H](O)[C@H](C)CSc1ccccc1.
What is the InChIKey of (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol?
The InChIKey is NWURUPAJTPBUOZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H22OS/c1-3-4-10-14(15)12(2)11-16-13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol?
(2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol has a molecular weight of 238.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-1-phenylsulfanylheptan-3-ol is sourced from PubChem (CID 134905729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).