(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol

C9H18OS — CID 11805246

IUPAC(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol
SMILESCSCC(C=C(C)C)[C@H](C)O
InChIInChI=1S/C9H18OS/c1-7(2)5-9(6-11-4)8(3)10/h5,8-10H,6H2,1-4H3/t8-,9?/m0/s1
InChIKeyDBPAOIHRDPLGEZ-IENPIDJESA-N
MW174.31 g/mol
LogP2.31
Rot. Bonds4

About (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol

(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol (PubChem CID 11805246) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol.

Molecular Properties

Compound Name(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol
PubChem CID11805246
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol
SMILESCSCC(C=C(C)C)[C@H](C)O
InChIInChI=1S/C9H18OS/c1-7(2)5-9(6-11-4)8(3)10/h5,8-10H,6H2,1-4H3/t8-,9?/m0/s1
InChIKeyDBPAOIHRDPLGEZ-IENPIDJESA-N
XLogP2.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-methyl-1-methylsulfanylhex-5-en-3-ol
CID 164671379
6-Hydroxy-7-methyl-oct-3-enedithioic acid, isopropyl ester
CID 5368960
3-Methyl-4-(thietan-3-ylidene)butan-2-ol
CID 123161410
3-(4-Methylhex-2-en-3-ylsulfanyl)propane-1,2-diol
CID 123526385
3-Methyl-5-(thietan-3-ylidene)pentan-2-ol
CID 123588774
3-(1,3,4,6-Tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol
CID 134343375
1-(2-Hydroxyhex-4-enylsulfanyl)hex-4-en-2-ol
CID 141429813
1-(Cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol
CID 142016588
3-Methyl-3-prop-1-en-2-ylsulfanylhex-4-en-2-ol
CID 146603730
3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol
CID 154982095
(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol
CID 166812762
(3Z,4Z,6Z)-3-butan-2-ylidene-5-methyl-1-methylsulfanyl-6-propan-2-ylocta-4,6-dien-2-ol
CID 171555104

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol?
The IUPAC name of (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol (CID 11805246) is (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol.
What is the SMILES notation for (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol?
The canonical SMILES for (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol is CSCC(C=C(C)C)[C@H](C)O.
What is the InChIKey of (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol?
The InChIKey is DBPAOIHRDPLGEZ-IENPIDJESA-N. The full InChI is InChI=1S/C9H18OS/c1-7(2)5-9(6-11-4)8(3)10/h5,8-10H,6H2,1-4H3/t8-,9?/m0/s1.
What are the key properties of (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol?
(2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol has a molecular weight of 174.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-methyl-3-(methylsulfanylmethyl)hex-4-en-2-ol is sourced from PubChem (CID 11805246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).