1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)

C12H28N2O4S2 — CID 87357285

IUPAC1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
SMILESCCCCOC(C)OCCCC.NC(=O)S.NC(=O)S
InChIInChI=1S/C10H22O2.2CH3NOS/c1-4-6-8-11-10(3)12-9-7-5-2;2*2-1(3)4/h10H,4-9H2,1-3H3;2*(H3,2,3,4)
InChIKeyNYRFEANRBAAKJU-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.96
Rot. Bonds8

About 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)

1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid) (PubChem CID 87357285) has the molecular formula C12H28N2O4S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid).

Molecular Properties

Compound Name1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
PubChem CID87357285
Molecular FormulaC12H28N2O4S2
Molecular Weight328.50 g/mol
Exact Mass328.15
IUPAC Name1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
SMILESCCCCOC(C)OCCCC.NC(=O)S.NC(=O)S
InChIInChI=1S/C10H22O2.2CH3NOS/c1-4-6-8-11-10(3)12-9-7-5-2;2*2-1(3)4/h10H,4-9H2,1-3H3;2*(H3,2,3,4)
InChIKeyNYRFEANRBAAKJU-UHFFFAOYSA-N
XLogP2.96
TPSA104.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-butoxyethoxy)propan-1-ol
CID 54457983
1-butoxyethoxymethanol
CID 19047949
4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
CID 87513837
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
2-pentoxypropanamide
CID 62900296
2-(1-butoxyethoxy)ethanol;pentan-1-ol
CID 88518213
2-(1-undecoxyethoxy)acetic acid
CID 122610996
potassium 2-(1-butoxyethoxy)propanoate
CID 23687851
bis(carbamothioic S-acid);bis(2-methylpropane);propane
CID 173455372
1-(1-butoxyethoxy)-2-methylbutane
CID 90476041
bis(1-butoxyethyl) sulfate
CID 88713543
butyl 2-butoxy-3-hydroxybutanoate
CID 87978706

Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)?
The IUPAC name of 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid) (CID 87357285) is 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid).
What is the SMILES notation for 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)?
The canonical SMILES for 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid) is CCCCOC(C)OCCCC.NC(=O)S.NC(=O)S.
What is the InChIKey of 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)?
The InChIKey is NYRFEANRBAAKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.2CH3NOS/c1-4-6-8-11-10(3)12-9-7-5-2;2*2-1(3)4/h10H,4-9H2,1-3H3;2*(H3,2,3,4).
What are the key properties of 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)?
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid) has a molecular weight of 328.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid) is sourced from PubChem (CID 87357285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).