4-(1,3-dithian-2-yl)-3-methylpentan-1-ol

C10H20OS2 — CID 577073

IUPAC4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
SMILESCC(CCO)C(C)C1SCCCS1
InChIInChI=1S/C10H20OS2/c1-8(4-5-11)9(2)10-12-6-3-7-13-10/h8-11H,3-7H2,1-2H3
InChIKeyUXPQPNAWNHBYEF-UHFFFAOYSA-N
MW220.40 g/mol
LogP2.84
Rot. Bonds4

About 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol

4-(1,3-dithian-2-yl)-3-methylpentan-1-ol (PubChem CID 577073) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
PubChem CID577073
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
SMILESCC(CCO)C(C)C1SCCCS1
InChIInChI=1S/C10H20OS2/c1-8(4-5-11)9(2)10-12-6-3-7-13-10/h8-11H,3-7H2,1-2H3
InChIKeyUXPQPNAWNHBYEF-UHFFFAOYSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1,3-dithian-2-yl)butan-1-ol
CID 641992
(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol
CID 102072661
(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine
CID 130731467
4-cyclohexyl-4-cyclopropyl-3-methylbutan-1-ol
CID 170161070
1-(1,3-dithiolan-2-yl)-3-methylbutan-1-ol
CID 15535047
[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
CID 14290522
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
4,4-diamino-3-methylbutan-1-ol
CID 87068765
(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
CID 59040211
(3R)-3-(cyclopentylamino)butan-1-ol
CID 103854696
3-methylhexane-1,4,5-triol
CID 90439662
3,4,6-trimethylheptan-1-ol
CID 139847668

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
The IUPAC name of 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol (CID 577073) is 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
The canonical SMILES for 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol is CC(CCO)C(C)C1SCCCS1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
The InChIKey is UXPQPNAWNHBYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-8(4-5-11)9(2)10-12-6-3-7-13-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
4-(1,3-dithian-2-yl)-3-methylpentan-1-ol has a molecular weight of 220.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-3-methylpentan-1-ol is sourced from PubChem (CID 577073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).