(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol

C12H20OS2 — CID 24905799

IUPAC(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol
SMILESC/C=C/C(=C1SCCCS1)[C@H](C)CCO
InChIInChI=1S/C12H20OS2/c1-3-5-11(10(2)6-7-13)12-14-8-4-9-15-12/h3,5,10,13H,4,6-9H2,1-2H3/b5-3+/t10-/m1/s1
InChIKeyHISGRFVCSSWCTQ-RXNUUUNCSA-N
MW244.42 g/mol
LogP3.66
Rot. Bonds4

About (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol

(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol (PubChem CID 24905799) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol.

Molecular Properties

Compound Name(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol
PubChem CID24905799
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol
SMILESC/C=C/C(=C1SCCCS1)[C@H](C)CCO
InChIInChI=1S/C12H20OS2/c1-3-5-11(10(2)6-7-13)12-14-8-4-9-15-12/h3,5,10,13H,4,6-9H2,1-2H3/b5-3+/t10-/m1/s1
InChIKeyHISGRFVCSSWCTQ-RXNUUUNCSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[(Tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol
CID 123644583
(Z,4Z)-4-ethylidene-3-methyl-7-methylsulfanylhept-5-en-1-ol
CID 143506484
[2-(4-Methylpent-3-enyl)-1,3-dithian-2-yl]methanol
CID 15059665

Frequently Asked Questions

What is the IUPAC name of (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol?
The IUPAC name of (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol (CID 24905799) is (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol.
What is the SMILES notation for (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol?
The canonical SMILES for (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol is C/C=C/C(=C1SCCCS1)[C@H](C)CCO.
What is the InChIKey of (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol?
The InChIKey is HISGRFVCSSWCTQ-RXNUUUNCSA-N. The full InChI is InChI=1S/C12H20OS2/c1-3-5-11(10(2)6-7-13)12-14-8-4-9-15-12/h3,5,10,13H,4,6-9H2,1-2H3/b5-3+/t10-/m1/s1.
What are the key properties of (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol?
(E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol has a molecular weight of 244.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-4-(1,3-dithian-2-ylidene)-3-methylhept-5-en-1-ol is sourced from PubChem (CID 24905799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).