(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol

C14H21ClOS — CID 10492451

IUPAC(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol
SMILESCCC[C@H](Sc1ccccc1)[C@@H](O)[C@@H](C)CCl
InChIInChI=1S/C14H21ClOS/c1-3-7-13(14(16)11(2)10-15)17-12-8-5-4-6-9-12/h4-6,8-9,11,13-14,16H,3,7,10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyJOFGCVYNYGVELK-UBHSHLNASA-N
MW272.84 g/mol
LogP4.18
Rot. Bonds7

About (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol

(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol (PubChem CID 10492451) has the molecular formula C14H21ClOS and a molecular weight of 272.84 g/mol. Its IUPAC name is (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol
PubChem CID10492451
Molecular FormulaC14H21ClOS
Molecular Weight272.84 g/mol
Exact Mass272.10
IUPAC Name(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol
SMILESCCC[C@H](Sc1ccccc1)[C@@H](O)[C@@H](C)CCl
InChIInChI=1S/C14H21ClOS/c1-3-7-13(14(16)11(2)10-15)17-12-8-5-4-6-9-12/h4-6,8-9,11,13-14,16H,3,7,10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyJOFGCVYNYGVELK-UBHSHLNASA-N
XLogP4.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-2,6-dimethyl-4-phenylsulfanylheptane-1,3-diol
CID 101017386
3-phenylsulfanylhexan-2-one
CID 11117277
(2S,3R)-2-phenylsulfanyl-1-trimethylsilyloxyhexan-3-ol
CID 10891872
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
CID 101124003
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate
CID 101130403
[(2S,3S,4R)-1-hydroxy-2-methyl-4-phenylsulfanylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11798576
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
3-phenylsulfanylbutane-1,2,4-triol
CID 54001701
2-phenylsulfanylheptanoic acid
CID 57359587
1-(1-phenylsulfanylpropylamino)ethanol
CID 23342184

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol?
The IUPAC name of (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol (CID 10492451) is (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol.
What is the SMILES notation for (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol?
The canonical SMILES for (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol is CCC[C@H](Sc1ccccc1)[C@@H](O)[C@@H](C)CCl.
What is the InChIKey of (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol?
The InChIKey is JOFGCVYNYGVELK-UBHSHLNASA-N. The full InChI is InChI=1S/C14H21ClOS/c1-3-7-13(14(16)11(2)10-15)17-12-8-5-4-6-9-12/h4-6,8-9,11,13-14,16H,3,7,10H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol?
(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol has a molecular weight of 272.84 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol is sourced from PubChem (CID 10492451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).