(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol

C10H20OS — CID 11159783

IUPAC(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol
SMILESCS[C@@H](/C=C/[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C10H20OS/c1-8(11)6-7-9(12-5)10(2,3)4/h6-9,11H,1-5H3/b7-6+/t8-,9+/m1/s1
InChIKeyXMOUWAQGAHVVCM-BXELRRQVSA-N
MW188.34 g/mol
LogP2.70
Rot. Bonds3

About (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol

(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol (PubChem CID 11159783) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol.

Molecular Properties

Compound Name(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol
PubChem CID11159783
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol
SMILESCS[C@@H](/C=C/[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C10H20OS/c1-8(11)6-7-9(12-5)10(2,3)4/h6-9,11H,1-5H3/b7-6+/t8-,9+/m1/s1
InChIKeyXMOUWAQGAHVVCM-BXELRRQVSA-N
XLogP2.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.70
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

(5E)-3-(isopropylsulfanyl)-1,5-heptadien-4-ol
CID 13263785
(1E,5E)-1-propan-2-ylsulfanylhepta-1,5-dien-4-ol
CID 13263786
2-Methyl-4,4-bis(prop-2-enylsulfanylmethyl)cyclohexa-2,5-dien-1-ol
CID 69728176
1-(3,3-Dimethylbutylsulfanyl)but-3-en-2-ol
CID 88274322
1-(3,4-dimethyl-4H-thiopyran-2-yl)ethanol
CID 123800446
(E)-4-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)but-3-en-2-ol
CID 141896629
2-Propan-2-ylsulfanylhex-4-en-3-ol
CID 154521593
(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol
CID 166812762
1-(3,4-dihydro-2H-thiopyran-6-yl)-2-methylpropan-1-ol
CID 10103623
(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol
CID 11021196
(E,2R,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
CID 11298978
(E,2R,5R)-5-methylsulfanylnon-3-en-2-ol
CID 11309991

Frequently Asked Questions

What is the IUPAC name of (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol?
The IUPAC name of (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol (CID 11159783) is (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol.
What is the SMILES notation for (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol?
The canonical SMILES for (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol is CS[C@@H](/C=C/[C@@H](C)O)C(C)(C)C.
What is the InChIKey of (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol?
The InChIKey is XMOUWAQGAHVVCM-BXELRRQVSA-N. The full InChI is InChI=1S/C10H20OS/c1-8(11)6-7-9(12-5)10(2,3)4/h6-9,11H,1-5H3/b7-6+/t8-,9+/m1/s1.
What are the key properties of (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol?
(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol has a molecular weight of 188.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol is sourced from PubChem (CID 11159783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).