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

C10H20OS2 — CID 91710611

IUPAC(3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
SMILESC[C@H](C1SCCCS1)[C@@H](C)CCO
InChIInChI=1S/C10H20OS2/c1-8(4-5-11)9(2)10-12-6-3-7-13-10/h8-11H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyUXPQPNAWNHBYEF-IUCAKERBSA-N
MW220.40 g/mol
LogP2.84
Rot. Bonds4

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

(3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol (PubChem CID 91710611) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
PubChem CID91710611
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name(3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
SMILESC[C@H](C1SCCCS1)[C@@H](C)CCO
InChIInChI=1S/C10H20OS2/c1-8(4-5-11)9(2)10-12-6-3-7-13-10/h8-11H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyUXPQPNAWNHBYEF-IUCAKERBSA-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

(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
CID 12000580
6,10-Dithiaspiro[4.5]decan-4-ylmethanol
CID 12462566
2-(2-Methyl-1,3-dithian-2-yl)propan-1-ol
CID 13497632
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
[4-(2-Fluoroethyl)thian-3-yl]methanol
CID 115015266
[3-(2-Fluoropropyl)thian-4-yl]methanol
CID 115019223
[4-(2-Fluoropropyl)thian-3-yl]methanol
CID 115019224
(3S)-3-(1,3-dithian-2-yl)butan-1-ol
CID 641992
(2R,3S)-1-(1,3-dithian-2-yl)-3-methylpentan-2-ol
CID 10489139
(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol
CID 14585209
3-(2-Methyl-1,3-dithian-2-yl)propan-1-ol
CID 18363965
3-(1,3-Dithian-2-yl)butan-1-ol
CID 21582729

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
The IUPAC name of (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol (CID 91710611) is (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
The canonical SMILES for (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol is C[C@H](C1SCCCS1)[C@@H](C)CCO.
What is the InChIKey of (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
The InChIKey is UXPQPNAWNHBYEF-IUCAKERBSA-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/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol?
(3S,4S)-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 (3S,4S)-4-(1,3-dithian-2-yl)-3-methylpentan-1-ol is sourced from PubChem (CID 91710611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).