hexan-2-yl 3-sulfanylpropanoate

C9H18O2S — CID 139997054

IUPAChexan-2-yl 3-sulfanylpropanoate
SMILESCCCCC(C)OC(=O)CCS
InChIInChI=1S/C9H18O2S/c1-3-4-5-8(2)11-9(10)6-7-12/h8,12H,3-7H2,1-2H3
InChIKeyKMMFNBSCXMOHJY-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.43
Rot. Bonds6

About hexan-2-yl 3-sulfanylpropanoate

hexan-2-yl 3-sulfanylpropanoate (PubChem CID 139997054) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is hexan-2-yl 3-sulfanylpropanoate.

Molecular Properties

Compound Namehexan-2-yl 3-sulfanylpropanoate
PubChem CID139997054
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namehexan-2-yl 3-sulfanylpropanoate
SMILESCCCCC(C)OC(=O)CCS
InChIInChI=1S/C9H18O2S/c1-3-4-5-8(2)11-9(10)6-7-12/h8,12H,3-7H2,1-2H3
InChIKeyKMMFNBSCXMOHJY-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecan-2-yl 3-sulfanylpropanoate)
CID 173195028
CID 165051980
CID 165051980
hexan-2-yl propanoate
CID 54289868
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
[(2R)-heptan-2-yl] 4-oxononanoate
CID 118050913
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 3-sulfanylpropanoate?
The IUPAC name of hexan-2-yl 3-sulfanylpropanoate (CID 139997054) is hexan-2-yl 3-sulfanylpropanoate.
What is the SMILES notation for hexan-2-yl 3-sulfanylpropanoate?
The canonical SMILES for hexan-2-yl 3-sulfanylpropanoate is CCCCC(C)OC(=O)CCS.
What is the InChIKey of hexan-2-yl 3-sulfanylpropanoate?
The InChIKey is KMMFNBSCXMOHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-4-5-8(2)11-9(10)6-7-12/h8,12H,3-7H2,1-2H3.
What are the key properties of hexan-2-yl 3-sulfanylpropanoate?
hexan-2-yl 3-sulfanylpropanoate has a molecular weight of 190.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 3-sulfanylpropanoate is sourced from PubChem (CID 139997054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).