3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol

C14H30O5S3 — CID 15112244

IUPAC3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol
SMILESCCCCS(=O)(=O)C(C(CO)CSCC)S(=O)(=O)CCCC
InChIInChI=1S/C14H30O5S3/c1-4-7-9-21(16,17)14(13(11-15)12-20-6-3)22(18,19)10-8-5-2/h13-15H,4-12H2,1-3H3
InChIKeyMAESVGGDYKUGSY-UHFFFAOYSA-N
MW374.59 g/mol
LogP2.10
Rot. Bonds13

About 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol

3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol (PubChem CID 15112244) has the molecular formula C14H30O5S3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol.

Molecular Properties

Compound Name3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol
PubChem CID15112244
Molecular FormulaC14H30O5S3
Molecular Weight374.59 g/mol
Exact Mass374.13
IUPAC Name3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol
SMILESCCCCS(=O)(=O)C(C(CO)CSCC)S(=O)(=O)CCCC
InChIInChI=1S/C14H30O5S3/c1-4-7-9-21(16,17)14(13(11-15)12-20-6-3)22(18,19)10-8-5-2/h13-15H,4-12H2,1-3H3
InChIKeyMAESVGGDYKUGSY-UHFFFAOYSA-N
XLogP2.10
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol?
The IUPAC name of 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol (CID 15112244) is 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol.
What is the SMILES notation for 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol?
The canonical SMILES for 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol is CCCCS(=O)(=O)C(C(CO)CSCC)S(=O)(=O)CCCC.
What is the InChIKey of 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol?
The InChIKey is MAESVGGDYKUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S3/c1-4-7-9-21(16,17)14(13(11-15)12-20-6-3)22(18,19)10-8-5-2/h13-15H,4-12H2,1-3H3.
What are the key properties of 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol?
3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol has a molecular weight of 374.59 g/mol, XLogP of 2.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(butylsulfonyl)-2-(ethylsulfanylmethyl)propan-1-ol is sourced from PubChem (CID 15112244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).