(tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene

C20H28S4 — CID 175415034

IUPAC(tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene
SMILESCC(C)(C)SSc1ccccc1.CC(C)CSSc1ccccc1
InChIInChI=1S/2C10H14S2/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-9(2)8-11-12-10-6-4-3-5-7-10/h4-8H,1-3H3;3-7,9H,8H2,1-2H3
InChIKeyHVPKHXAVBCBMSK-UHFFFAOYSA-N
MW396.71 g/mol
LogP8.31
Rot. Bonds6

About (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene

(tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene (PubChem CID 175415034) has the molecular formula C20H28S4 and a molecular weight of 396.71 g/mol. Its IUPAC name is (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene.

Molecular Properties

Compound Name(tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene
PubChem CID175415034
Molecular FormulaC20H28S4
Molecular Weight396.71 g/mol
Exact Mass396.11
IUPAC Name(tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene
SMILESCC(C)(C)SSc1ccccc1.CC(C)CSSc1ccccc1
InChIInChI=1S/2C10H14S2/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-9(2)8-11-12-10-6-4-3-5-7-10/h4-8H,1-3H3;3-7,9H,8H2,1-2H3
InChIKeyHVPKHXAVBCBMSK-UHFFFAOYSA-N
XLogP8.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4,4-trimethylpentan-2-yldisulfanyl)benzene
CID 140997209
(propan-2-yloxymethyldisulfanyl)benzene
CID 166551999
2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
CID 174825274
(2-fluoroethyldisulfanyl)benzene
CID 87156193
[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
CID 91318264
1-(2-methylpropylsulfanyl)ethylbenzene
CID 126656932
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
3-(tert-butyldisulfanyl)propylbenzene
CID 162715154
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
2,4-dimethyl-2-(2-methylpropyldisulfanyl)pentane
CID 140965712

Frequently Asked Questions

What is the IUPAC name of (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene?
The IUPAC name of (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene (CID 175415034) is (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene.
What is the SMILES notation for (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene?
The canonical SMILES for (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene is CC(C)(C)SSc1ccccc1.CC(C)CSSc1ccccc1.
What is the InChIKey of (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene?
The InChIKey is HVPKHXAVBCBMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14S2/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-9(2)8-11-12-10-6-4-3-5-7-10/h4-8H,1-3H3;3-7,9H,8H2,1-2H3.
What are the key properties of (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene?
(tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene has a molecular weight of 396.71 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (tert-butyldisulfanyl)benzene;(2-methylpropyldisulfanyl)benzene is sourced from PubChem (CID 175415034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).