1-butylsulfanyl-3-propan-2-yloxypropan-2-ol

C10H22O2S — CID 5339010

IUPAC1-butylsulfanyl-3-propan-2-yloxypropan-2-ol
SMILESCCCCSCC(O)COC(C)C
InChIInChI=1S/C10H22O2S/c1-4-5-6-13-8-10(11)7-12-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyMZIAMDGKNSDQNX-UHFFFAOYSA-N
MW206.35 g/mol
LogP2.31
Rot. Bonds8

About 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol

1-butylsulfanyl-3-propan-2-yloxypropan-2-ol (PubChem CID 5339010) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-butylsulfanyl-3-propan-2-yloxypropan-2-ol
PubChem CID5339010
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Name1-butylsulfanyl-3-propan-2-yloxypropan-2-ol
SMILESCCCCSCC(O)COC(C)C
InChIInChI=1S/C10H22O2S/c1-4-5-6-13-8-10(11)7-12-9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyMZIAMDGKNSDQNX-UHFFFAOYSA-N
XLogP2.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butylsulfanyl-3-propan-2-yloxypropan-2-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 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol (CID 5339010) is 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol is CCCCSCC(O)COC(C)C.
What is the InChIKey of 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol?
The InChIKey is MZIAMDGKNSDQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-4-5-6-13-8-10(11)7-12-9(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol?
1-butylsulfanyl-3-propan-2-yloxypropan-2-ol has a molecular weight of 206.35 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 5339010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).