(3S,4S)-3-propylthian-4-ol

C8H16OS — CID 101042409

IUPAC(3S,4S)-3-propylthian-4-ol
SMILESCCC[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C8H16OS/c1-2-3-7-6-10-5-4-8(7)9/h7-9H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyWVZYRVLQRHKKRG-SFYZADRCSA-N
MW160.28 g/mol
LogP1.90
Rot. Bonds2

About (3S,4S)-3-propylthian-4-ol

(3S,4S)-3-propylthian-4-ol (PubChem CID 101042409) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is (3S,4S)-3-propylthian-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-propylthian-4-ol
PubChem CID101042409
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name(3S,4S)-3-propylthian-4-ol
SMILESCCC[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C8H16OS/c1-2-3-7-6-10-5-4-8(7)9/h7-9H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyWVZYRVLQRHKKRG-SFYZADRCSA-N
XLogP1.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
Tetrahydro-2,2-dimethylthiopyran-4-ol
CID 12430720
2-Isopropyl-2-(alpha-Hydroxybutyl)-1,3-Dithiane
CID 14569688
2,2,6,6-Tetramethylthian-4-ol
CID 21678027
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
2-(Methylthiomethyl)cyclohexan-1-ol
CID 126972050
1,1'-[3-(Methylsulfanylmethyl)tetrahydro-2h-thiopyran-3,5-diyl]diethanol
CID 129750551
3-[(Methylsulfanyl)methyl]hexan-2-ol
CID 138402886
5,5,5-Trifluoro-1-(thian-4-yl)pentan-2-ol
CID 105104596
6,6,6-Trifluoro-1-(thian-4-yl)hexan-2-ol
CID 105120557
1-Fluoro-1-(thian-3-yl)propan-2-ol
CID 105437758
1-Fluoro-1-(thian-4-yl)propan-2-ol
CID 105437759

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-propylthian-4-ol?
The IUPAC name of (3S,4S)-3-propylthian-4-ol (CID 101042409) is (3S,4S)-3-propylthian-4-ol.
What is the SMILES notation for (3S,4S)-3-propylthian-4-ol?
The canonical SMILES for (3S,4S)-3-propylthian-4-ol is CCC[C@@H]1CSCC[C@@H]1O.
What is the InChIKey of (3S,4S)-3-propylthian-4-ol?
The InChIKey is WVZYRVLQRHKKRG-SFYZADRCSA-N. The full InChI is InChI=1S/C8H16OS/c1-2-3-7-6-10-5-4-8(7)9/h7-9H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (3S,4S)-3-propylthian-4-ol?
(3S,4S)-3-propylthian-4-ol has a molecular weight of 160.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-propylthian-4-ol is sourced from PubChem (CID 101042409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).