1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol

C11H20O2S — CID 67930972

IUPAC1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol
SMILESOC(CCSCC1CC1)C(O)C1CC1
InChIInChI=1S/C11H20O2S/c12-10(11(13)9-3-4-9)5-6-14-7-8-1-2-8/h8-13H,1-7H2
InChIKeyHVDMBWAGQFKGIE-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.65
Rot. Bonds7

About 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol

1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol (PubChem CID 67930972) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol.

Molecular Properties

Compound Name1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol
PubChem CID67930972
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol
SMILESOC(CCSCC1CC1)C(O)C1CC1
InChIInChI=1S/C11H20O2S/c12-10(11(13)9-3-4-9)5-6-14-7-8-1-2-8/h8-13H,1-7H2
InChIKeyHVDMBWAGQFKGIE-UHFFFAOYSA-N
XLogP1.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol?
The IUPAC name of 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol (CID 67930972) is 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol.
What is the SMILES notation for 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol?
The canonical SMILES for 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol is OC(CCSCC1CC1)C(O)C1CC1.
What is the InChIKey of 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol?
The InChIKey is HVDMBWAGQFKGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c12-10(11(13)9-3-4-9)5-6-14-7-8-1-2-8/h8-13H,1-7H2.
What are the key properties of 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol?
1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol has a molecular weight of 216.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(cyclopropylmethylsulfanyl)butane-1,2-diol is sourced from PubChem (CID 67930972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).