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

C10H18OS2 — CID 102067963

IUPAC(E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol
SMILESC=CCS/C(=C/C(O)CCC)SC
InChIInChI=1S/C10H18OS2/c1-4-6-9(11)8-10(12-3)13-7-5-2/h5,8-9,11H,2,4,6-7H2,1,3H3/b10-8+
InChIKeyIGFKDAVBOGCQFR-CSKARUKUSA-N
MW218.39 g/mol
LogP3.27
Rot. Bonds7

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

(E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol (PubChem CID 102067963) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol
PubChem CID102067963
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name(E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol
SMILESC=CCS/C(=C/C(O)CCC)SC
InChIInChI=1S/C10H18OS2/c1-4-6-9(11)8-10(12-3)13-7-5-2/h5,8-9,11H,2,4,6-7H2,1,3H3/b10-8+
InChIKeyIGFKDAVBOGCQFR-CSKARUKUSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.27
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

(E)-6-propan-2-ylsulfanylhex-5-en-3-ol
CID 134906046
1-(2-Methylsulfanylthiolan-2-yl)prop-2-en-1-ol
CID 15669297
1-(1,3-Dithian-4-yl)prop-2-en-1-ol
CID 88814444
1-Ethenylsulfanyl-2,4-dimethyl-5-methylsulfanylpenta-1,4-dien-3-ol
CID 123246436
2-Ethenylsulfanylhex-1-en-3-ol
CID 143714376
(Z)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 10944329
(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol
CID 11021196
(Z)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
CID 11106170
(E)-4-methylsulfanyl-4-prop-2-enylsulfanylbut-3-en-2-ol
CID 14339837
(E)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 14339841
(E)-1-butylsulfanyl-1-methylsulfanylpent-1-en-3-ol
CID 21673585
(5E)-4,6-bis(methylsulfanyl)-5-hexen-3-ol
CID 24973882

Frequently Asked Questions

What is the IUPAC name of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol?
The IUPAC name of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol (CID 102067963) is (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol.
What is the SMILES notation for (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol?
The canonical SMILES for (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol is C=CCS/C(=C/C(O)CCC)SC.
What is the InChIKey of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol?
The InChIKey is IGFKDAVBOGCQFR-CSKARUKUSA-N. The full InChI is InChI=1S/C10H18OS2/c1-4-6-9(11)8-10(12-3)13-7-5-2/h5,8-9,11H,2,4,6-7H2,1,3H3/b10-8+.
What are the key properties of (E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol?
(E)-1-methylsulfanyl-1-prop-2-enylsulfanylhex-1-en-3-ol has a molecular weight of 218.39 g/mol, XLogP of 3.27, 7 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-enylsulfanylhex-1-en-3-ol is sourced from PubChem (CID 102067963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).