(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol

C12H16O2S2 — CID 170710367

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol
SMILESCC(C)(S)C[C@H](S)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16O2S2/c1-12(2,16)6-11(15)8-3-4-9-10(5-8)14-7-13-9/h3-5,11,15-16H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyHGEWKXWRSWGCCO-NSHDSACASA-N
MW256.39 g/mol
LogP3.48
Rot. Bonds3

About (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol

(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol (PubChem CID 170710367) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol
PubChem CID170710367
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol
SMILESCC(C)(S)C[C@H](S)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16O2S2/c1-12(2,16)6-11(15)8-3-4-9-10(5-8)14-7-13-9/h3-5,11,15-16H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyHGEWKXWRSWGCCO-NSHDSACASA-N
XLogP3.48
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 43689410
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol (CID 170710367) is (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol is CC(C)(S)C[C@H](S)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol?
The InChIKey is HGEWKXWRSWGCCO-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O2S2/c1-12(2,16)6-11(15)8-3-4-9-10(5-8)14-7-13-9/h3-5,11,15-16H,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol?
(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol has a molecular weight of 256.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol is sourced from PubChem (CID 170710367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).