(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol

C13H24OS2 — CID 79971921

IUPAC(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol
SMILESCC1CCC(C(O)C2CSCCS2)CC1C
InChIInChI=1S/C13H24OS2/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h9-14H,3-8H2,1-2H3
InChIKeyHVQTXBPHFBKUKE-UHFFFAOYSA-N
MW260.47 g/mol
LogP3.27
Rot. Bonds2

About (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol

(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol (PubChem CID 79971921) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol
PubChem CID79971921
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Name(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol
SMILESCC1CCC(C(O)C2CSCCS2)CC1C
InChIInChI=1S/C13H24OS2/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h9-14H,3-8H2,1-2H3
InChIKeyHVQTXBPHFBKUKE-UHFFFAOYSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol?
The IUPAC name of (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol (CID 79971921) is (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol?
The canonical SMILES for (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol is CC1CCC(C(O)C2CSCCS2)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol?
The InChIKey is HVQTXBPHFBKUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS2/c1-9-3-4-11(7-10(9)2)13(14)12-8-15-5-6-16-12/h9-14H,3-8H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol?
(3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol has a molecular weight of 260.47 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-(1,4-dithian-2-yl)methanol is sourced from PubChem (CID 79971921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).