(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol

C12H22OS2 — CID 11021196

IUPAC(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol
SMILESC/C=C\CS/C(=C\[C@H](O)C(C)(C)C)SC
InChIInChI=1S/C12H22OS2/c1-6-7-8-15-11(14-5)9-10(13)12(2,3)4/h6-7,9-10,13H,8H2,1-5H3/b7-6-,11-9-/t10-/m0/s1
InChIKeyJIKPNSSBMFOQKK-TYOIHNDWSA-N
MW246.44 g/mol
LogP3.91
Rot. Bonds5

About (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol

(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol (PubChem CID 11021196) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol.

Molecular Properties

Compound Name(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol
PubChem CID11021196
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol
SMILESC/C=C\CS/C(=C\[C@H](O)C(C)(C)C)SC
InChIInChI=1S/C12H22OS2/c1-6-7-8-15-11(14-5)9-10(13)12(2,3)4/h6-7,9-10,13H,8H2,1-5H3/b7-6-,11-9-/t10-/m0/s1
InChIKeyJIKPNSSBMFOQKK-TYOIHNDWSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(Butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol
CID 163192301
1-(3,3-Dimethylbutylsulfanyl)but-3-en-2-ol
CID 88274322
(Z)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 10944329
(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol
CID 11159783
(E)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 14339841
(E)-1-butylsulfanyl-4-methyl-1-methylsulfanylpent-1-en-3-ol
CID 21673586
1-(Methylsulfanyl)-1-[(prop-2-en-1-yl)sulfanyl]hex-1-en-3-ol
CID 71347897
(E)-1-ethylsulfanyl-4-methylpent-1-en-3-ol
CID 73953395
(E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 102067962
(E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol
CID 102067963

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol?
The IUPAC name of (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol (CID 11021196) is (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol.
What is the SMILES notation for (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol?
The canonical SMILES for (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol is C/C=C\CS/C(=C\[C@H](O)C(C)(C)C)SC.
What is the InChIKey of (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol?
The InChIKey is JIKPNSSBMFOQKK-TYOIHNDWSA-N. The full InChI is InChI=1S/C12H22OS2/c1-6-7-8-15-11(14-5)9-10(13)12(2,3)4/h6-7,9-10,13H,8H2,1-5H3/b7-6-,11-9-/t10-/m0/s1.
What are the key properties of (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol?
(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol has a molecular weight of 246.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol is sourced from PubChem (CID 11021196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).