(E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol

C9H16OS2 — CID 102067962

IUPAC(E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
SMILESC=CCS/C(=C/C(O)CC)SC
InChIInChI=1S/C9H16OS2/c1-4-6-12-9(11-3)7-8(10)5-2/h4,7-8,10H,1,5-6H2,2-3H3/b9-7+
InChIKeyXYZVMSFTVHHWFX-VQHVLOKHSA-N
MW204.36 g/mol
LogP2.88
Rot. Bonds6

About (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol

(E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol (PubChem CID 102067962) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
PubChem CID102067962
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
SMILESC=CCS/C(=C/C(O)CC)SC
InChIInChI=1S/C9H16OS2/c1-4-6-12-9(11-3)7-8(10)5-2/h4,7-8,10H,1,5-6H2,2-3H3/b9-7+
InChIKeyXYZVMSFTVHHWFX-VQHVLOKHSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Methylthio)hexa-1,5-dien-3-ol
CID 5368094
(1E,5E)-1-propan-2-ylsulfanylhepta-1,5-dien-4-ol
CID 13263786
(E)-6-propan-2-ylsulfanylhex-5-en-3-ol
CID 134906046
(Z)-1,2-bis(methylsulfanyl)pent-1-en-3-ol
CID 11309862
(Z)-4-tert-butylsulfanylbut-3-en-2-ol
CID 15575908
(R,E)-4-(tert-butylthio)-3-buten-2-ol
CID 15575909
5-(Methylsulfanyl)pent-1-en-3-ol
CID 46866736
(2R)-4-tert-butylsulfanylbut-3-en-2-ol
CID 53785793
4-Methyl-5-propan-2-ylsulfanylpent-1-en-3-ol
CID 53848935
1-(1,3-Dithiolan-4-yl)prop-2-en-1-ol
CID 88814800
5-Butan-2-ylsulfanyl-4-methylpent-1-en-3-ol
CID 88832079
1-Ethenylsulfanyl-2,4-dimethyl-5-methylsulfanylpenta-1,4-dien-3-ol
CID 123246436

Frequently Asked Questions

What is the IUPAC name of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol?
The IUPAC name of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol (CID 102067962) is (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol.
What is the SMILES notation for (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol?
The canonical SMILES for (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol is C=CCS/C(=C/C(O)CC)SC.
What is the InChIKey of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol?
The InChIKey is XYZVMSFTVHHWFX-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16OS2/c1-4-6-12-9(11-3)7-8(10)5-2/h4,7-8,10H,1,5-6H2,2-3H3/b9-7+.
What are the key properties of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol?
(E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol has a molecular weight of 204.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol is sourced from PubChem (CID 102067962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).